diff --git a/.github/workflows/nice.yml b/.github/workflows/nice.yml index a93c8a37..7be7c9e5 100644 --- a/.github/workflows/nice.yml +++ b/.github/workflows/nice.yml @@ -1,6 +1,10 @@ name: Nice -on: [push] +on: + push: + branches: [ "master" ] + pull_request: + branches: [ "master" ] jobs: build: diff --git a/README.md b/README.md index 54cdd2ca..46629804 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,6 @@ -# FEgrow 2.0.0: Active Learning and acceleration +# FEgrow 2.0.0: Active Learning and acceleration + +![CI](https://github.com/cole-group/FEgrow/actions/workflows/CI.yml/badge.svg)![Anaconda-Server Badge](https://anaconda.org/conda-forge/fegrow/badges/downloads.svg) A new release of FEgrow that adds active learning together with acceleration powered by Dask (multi -cpu, -node, -cluster). @@ -14,8 +16,6 @@ Scripts used to create Figures 2-6 in the above paper can be accessed [here.](ht # FEgrow (1.*) An interactive workflow for building user-defined congeneric series of ligands in protein binding pockets for input to free energy calculations. -![CI](https://github.com/cole-group/FEgrow/actions/workflows/CI.yml/badge.svg)![Anaconda-Server Badge](https://anaconda.org/conda-forge/fegrow/badges/downloads.svg) - Bieniek, Mateusz K., Ben Cree, Rachael Pirie, Joshua T. Horton, Natalie J. Tatum, and Daniel J. Cole. "An open-source molecular builder and free energy preparation workflow." Communications Chemistry 5, no. 1 (2022): 136. [https://doi.org/10.1038/s42004-022-00754-9](https://www.nature.com/articles/s42004-022-00754-9) diff --git a/fegrow/package.py b/fegrow/package.py index 58b6e54d..2465fe82 100644 --- a/fegrow/package.py +++ b/fegrow/package.py @@ -61,7 +61,7 @@ def toxicity(self): @abc.abstractmethod def generate_conformers( - self, num_conf: int, minimum_conf_rms: Optional[float] = [], **kwargs + self, num_conf: int, minimum_conf_rms: float = 0.5, **kwargs ): pass @@ -127,7 +127,7 @@ def toxicity(self): return df def generate_conformers( - self, num_conf: int, minimum_conf_rms: Optional[float] = [], **kwargs + self, num_conf: int, minimum_conf_rms: float = 0.5, **kwargs ): """ Generate conformers using the RDKIT's ETKDG. The generated conformers @@ -684,7 +684,7 @@ def toxicity(self): return df def generate_conformers( - self, num_conf: int, minimum_conf_rms: Optional[float] = [], **kwargs + self, num_conf: int, minimum_conf_rms: float = 0.5, **kwargs ): # prepare the dask parameters to be send num_conf = dask.delayed(num_conf) diff --git a/fegrow/receptor.py b/fegrow/receptor.py index 65ba42d1..0fab1338 100644 --- a/fegrow/receptor.py +++ b/fegrow/receptor.py @@ -1,7 +1,7 @@ import logging import tempfile from copy import deepcopy -from typing import List, Tuple, Union +from typing import List, Tuple, Union, Optional import numpy import parmed @@ -13,9 +13,15 @@ from tqdm import tqdm from typing_extensions import Literal +import warnings + +import subprocess + +import shutil + # fix for new openmm versions try: - from openmm import Platform, app, openmm, unit + from openmm import Platform, app, openmm, unit, OpenMMException except (ImportError, ModuleNotFoundError): from simtk import unit from simtk.openmm import app, openmm @@ -25,20 +31,78 @@ logger = logging.getLogger(__name__) -def fix_receptor(input_file: str, output_file: str, pH: float = 7.0): +class NoPostMinimisationConformersError(Exception): + """Raise if no conformers survive minimisation (due to e.g. simulation blowing up)""" + + +def chimera_path_check(): + # check if chimera is in the path, if not, raise an error + if not shutil.which("chimera"): + raise EnvironmentError( + "Chimera is not in the PATH. Please install Chimera and ensure it is accessible from the command line." + ) + + +def chimera_protonate(input_file: str, output_file: str, verbose: bool = False): + """ + Use Chimera to protonate the receptor. + + :param input_file: The name of the pdb file which contains the receptor. + :param output_file: The name of the pdb file the fixed receptor should be wrote to. + :param pH:The ph the pronation state should be fixed for. + :param verbose: If True, print the Chimera output. + """ + chimera_path_check() + + cmds = [ + "open {}".format(input_file), + "addh hbond true", + "write format pdb 0 {}".format(output_file), + "close all", + ] + + subprocess.run( + ["chimera", "--nogui", input_file], + input="\n".join(cmds).encode(), + check=True, + ) + + +def fix_receptor( + input_file: str, + output_file: str, + pH: float = 7.0, + prefer_chimera_protonation: bool = False, +): """ Use PDBFixer to correct the input and add hydrogens with the given pH. :param input_file: The name of the pdb file which contains the receptor. :param output_file: The name of the pdb file the fixed receptor should be wrote to. :param pH:The ph the pronation state should be fixed for. + :param prefer_chimera_protonation: If True, use Chimera to protonate the receptor instead of PDBFixer. """ fixer = PDBFixer(filename=input_file) fixer.findMissingResidues() fixer.findMissingAtoms() fixer.addMissingAtoms() - fixer.addMissingHydrogens(pH) - app.PDBFile.writeFile(fixer.topology, fixer.positions, open(output_file, "w")) + + if not prefer_chimera_protonation: + warnings.warn( + "Using PDBFixer for protonation can lead to less accurate results than using Chimera. Please install chimera", + UserWarning, + ) + fixer.addMissingHydrogens(pH) + app.PDBFile.writeFile(fixer.topology, fixer.positions, open(output_file, "w")) + + if prefer_chimera_protonation: + # write out a temporary file for chimera to read in + with tempfile.NamedTemporaryFile(suffix=".pdb") as temp_pdb: + app.PDBFile.writeFile( + fixer.topology, fixer.positions, open(temp_pdb.name, "w") + ) + # use chimera to protonate the file + chimera_protonate(temp_pdb.name, output_file) def _can_use_ani2x(molecule: OFFMolecule) -> bool: @@ -89,6 +153,7 @@ def optimise_in_receptor( relative_permittivity: float = 4, water_model: str = "tip3p.xml", platform_name: str = "CPU", + ligand_indices_to_freeze: Optional[list[int]] = None, ) -> Tuple[Chem.Mol, List[float]]: """ For each of the input molecule conformers optimise the system using the chosen force field with the receptor held fixed. @@ -112,6 +177,8 @@ def optimise_in_receptor( platform_name: The OpenMM platform name, 'cuda' if available, with the 'cpu' used by default. See the OpenMM documentation of Platform. + ligand_indices_to_freeze: + The ligand indices to be frozen (relative to the ligand) Returns: A copy of the input molecule with the optimised positions. @@ -163,6 +230,12 @@ def optimise_in_receptor( for i in range(system.getNumParticles()): if i not in ligand_idx: system.setParticleMass(i, 0) + + if ligand_indices_to_freeze is not None: + logger.info("Freezing ligand indices") + for idx in ligand_indices_to_freeze: + system.setParticleMass(ligand_idx[idx], 0) + # if we want to use ani2x check we can and adapt the system if use_ani and _can_use_ani2x(openff_mol): print("using ani2x") @@ -214,8 +287,13 @@ def optimise_in_receptor( complex_coords = receptor_coords + lig_vec # set the initial positions simulation.context.setPositions(complex_coords) - # now minimize the energy - simulation.minimizeEnergy() + + # minimize the energy + try: + simulation.minimizeEnergy() + except OpenMMException as E: + logger.warning(f"Conformer (index: {i}) minimisation failed due to: {E}") + continue # write out the final coords min_state = simulation.context.getState(getPositions=True, getEnergy=True) @@ -242,6 +320,9 @@ def optimise_in_receptor( ) final_mol.AddConformer(final_conformer, assignId=True) + if final_mol.GetNumConformers() == 0: + raise NoPostMinimisationConformersError() + return final_mol, energies diff --git a/fegrow/testing/test_receptor.py b/fegrow/testing/test_receptor.py new file mode 100644 index 00000000..6d968718 --- /dev/null +++ b/fegrow/testing/test_receptor.py @@ -0,0 +1,49 @@ +import numpy as np +import prody +from rdkit import Chem + +from fegrow import build_molecule + + +def test_mcs_atom_freezing(sars_scaffold_chunk_sdf, rec_7l10_final_path): + rgroup = Chem.AddHs(Chem.MolFromSmiles("[*]N[CH3]")) + rmol = build_molecule(sars_scaffold_chunk_sdf, rgroup, 8) + + rmol.generate_conformers( + num_conf=50, + ) + + rec_final = prody.parsePDB(rec_7l10_final_path) + rmol.remove_clashing_confs(rec_final) + + unmin_pos = rmol.GetConformer().GetPositions() + scaffold_atoms = [a.GetIdx() for a in sars_scaffold_chunk_sdf.GetAtoms()] + rmol.optimise_in_receptor( + receptor_file=rec_7l10_final_path, + ligand_force_field="openff", + use_ani=False, + water_model=None, + platform_name="CPU", + ligand_indices_to_freeze=scaffold_atoms, + ) + + # check if the freezing worked + min_pos = rmol.GetConformer().GetPositions() + np.testing.assert_almost_equal(min_pos[scaffold_atoms], unmin_pos[scaffold_atoms]) + + ## and reversely, check if the exception + ## test optimisation without freezing the common area + rmol.GetConformer().SetPositions(unmin_pos) + rmol.optimise_in_receptor( + receptor_file=rec_7l10_final_path, + ligand_force_field="openff", + use_ani=False, + water_model=None, + platform_name="CPU", + ) + + with np.testing.assert_raises(AssertionError): + min_pos_unfrozen = rmol.GetConformer().GetPositions() + np.testing.assert_almost_equal( + min_pos_unfrozen[scaffold_atoms], unmin_pos[scaffold_atoms] + ) diff --git a/tutorials/Automated growing using CREM.ipynb b/tutorials/Automated growing using CREM.ipynb new file mode 100644 index 00000000..907027d7 --- /dev/null +++ b/tutorials/Automated growing using CREM.ipynb @@ -0,0 +1,61476 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "50f3b4b1", + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import rdkit\n", + "from rdkit import Chem\n", + "import prody\n", + "from rdkit.Chem import Draw\n", + "from rdkit.Chem.Draw import IPythonConsole\n", + "from rdkit.Chem import Descriptors, Crippen, QED\n", + "\n", + "import crem\n", + "from crem.crem import mutate_mol, grow_mol, link_mols\n", + "\n", + "import fegrow\n", + "from fegrow import ChemSpace\n", + "from fegrow.al import Model, Query\n", + "\n", + "import dask\n", + "from dask.distributed import LocalCluster" + ] + }, + { + "cell_type": "markdown", + "id": "1d13e996", + "metadata": {}, + "source": [ + "### Prepared for the ligand template" + ] + }, + { + "cell_type": "markdown", + "id": "741507fe", + "metadata": {}, + "source": [ + "#### Load the Molecule from a SDF file\n", + "In here, using the RDKit to read the first file from a SDF file, and return a molecule (Mol object)" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "dd4646f3", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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\n", + "text/plain": [ + "" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "scaffold = Chem.SDMolSupplier('5R83_core.sdf')[0]\n", + "scaffold" + ] + }, + { + "cell_type": "markdown", + "id": "09b709f3", + "metadata": {}, + "source": [ + "#### Visualise the Molecule with Atom Indices \n", + "In this step, Using **FEgrow** to convert the RDKit molecule into a format that allows for visualisation and interaction" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "d087c1c9", + "metadata": {}, + "outputs": [ + { + "data": { + "image/jpeg": 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\n", + "text/plain": [ + "" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "toview = fegrow.RMol(scaffold)\n", + "toview.rep2D(idx=True, size=(500, 500))" + ] + }, + { + "cell_type": "markdown", + "id": "d43a47d8", + "metadata": {}, + "source": [ + "#### Generate New Molecules from the Scaffold with CReM\n", + "In this stage, using the **CReM** (Chemically Resonable Mutations framework for structure generation) to grow new molecules by fragment replacement.\n", + "\n", + "A list of new molecules generated by replacing parts of the scaffold with fragments.\n", + "\n", + "Stored in the variable `smiles`, which contains SMILES strings." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "0af49f29", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[16:59:33] WARNING: not removing hydrogen atom with dummy atom neighbors\n", + "[16:59:33] WARNING: not removing hydrogen atom with dummy atom neighbors\n", + "[16:59:33] WARNING: not removing hydrogen atom with dummy atom neighbors\n" + ] + }, + { + "data": { + "text/plain": [ + "['Brc1ccc(-c2ccccn2)cc1',\n", + " 'Brc1ccccc1SCc1ccccn1',\n", + " 'Brc1ccc(CSc2ccccn2)cc1',\n", + " 'Brc1ccc(CSCc2ccccn2)cc1',\n", + " 'Brc1ccc(Nc2ccccn2)cc1',\n", + " 'Brc1ccc(NCc2ccccn2)cc1',\n", + " 'Brc1ccc(Sc2ccccn2)cc1',\n", + " 'Brc1ccc(SCc2ccccn2)cc1',\n", + " 'Brc1ccc(SCCc2ccccn2)cc1',\n", + " 'Brc1cnc(Nc2ccccn2)s1',\n", + " 'Brc1cnn(-c2ccccn2)c1',\n", + " 'Cc1ccccn1',\n", + " 'c1ccc(-c2cc3n(n2)CCCC3)nc1',\n", + " 'c1ccc(C2CC2)nc1',\n", + " 'c1ccc(CSc2nnc(C3CC3)s2)nc1',\n", + " 'c1ccc(-c2ccncc2)nc1',\n", + " 'c1ccc(NCC2CC2)nc1',\n", + " 'c1ccc(-c2ccoc2)nc1',\n", + " 'c1ccc(OCC2CC2)nc1',\n", + " 'c1ccc(-c2ccsc2)nc1',\n", + " 'c1ccc(NC2CC2)nc1',\n", + " 'c1ccc(-c2ccnc3ncnn23)nc1',\n", + " 'c1ccc(-c2ccc3[nH]ccc3c2)nc1',\n", + " 'c1ccc(Nc2ccc3c(c2)OCO3)nc1',\n", + " 'c1ccc(Sc2ccc3c(c2)CCC3)nc1',\n", + " 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" 'O=C(O)CCC(=O)Nc1ccccn1',\n", + " 'O=C(O)CCNc1ccccn1',\n", + " 'O=C(O)CCNC(=O)c1ccccn1',\n", + " 'O=C(O)CCSc1ccccn1',\n", + " 'O=C(O)CNC(=O)c1ccccn1',\n", + " 'O=C(O)CSc1ccccn1',\n", + " 'O=C(O)CSCC(=O)Nc1ccccn1',\n", + " 'O=C(O)CS(=O)(=O)c1ccccn1',\n", + " 'O=S1(=O)CCN(Cc2ccccn2)CC1',\n", + " 'O=S(=O)(c1ccccc1)c1ccccn1',\n", + " 'O=S(=O)(c1ccc(Cl)cc1)c1ccccn1',\n", + " 'O=S(=O)(c1ccc(F)cc1)c1ccccn1',\n", + " 'O=S(=O)(Cc1ccccc1)c1ccccn1',\n", + " 'O=S(=O)(Nc1ccccn1)c1ccc(Br)s1',\n", + " 'O=S(=O)(Nc1ccccn1)c1ccccc1',\n", + " 'O=S(=O)(Nc1ccccn1)c1ccc(Cl)s1',\n", + " 'O=S(=O)(Nc1ccccn1)c1cccs1',\n", + " 'O=S(=O)(NCc1ccccn1)C(F)(F)F',\n", + " 'O=S(=O)(Nc1nccs1)c1ccccn1',\n", + " 'Brc1ccncc1',\n", + " 'Brc1c(-c2ccncc2)nc2cnccn12',\n", + " 'Brc1c(-c2ccncc2)nc2n1CCC2',\n", + " 'Brc1c(-c2ccncc2)nc2ncccn12',\n", + " 'Brc1cc(-c2ccncc2)no1',\n", + " 'Brc1cc(-c2ccncc2)on1',\n", + " 'Brc1cc(Br)cc(-c2ccncc2)c1',\n", + " 'Brc1cc(Br)cc(CCc2ccncc2)c1',\n", + " 'Brc1cc(Br)cc(COc2ccncc2)c1',\n", + " 'Brc1cc(Br)cc(Nc2ccncc2)c1',\n", + " 'Brc1cc(Br)cc(Oc2ccncc2)c1',\n", + " 'Brc1ccc(-c2ccncc2)cc1',\n", + " 'Brc1ccc2c(-c3ccncc3)c[nH]c2c1',\n", + " 'Brc1ccc2cc(-c3ccncc3)[nH]c2c1',\n", + " 'Brc1ccc2nc(-c3ccncc3)cn2c1',\n", + " 'Brc1ccc2nc(-c3ccncc3)[nH]c2c1',\n", + " 'Brc1ccc2nc(-c3ccncc3)sc2c1',\n", + " 'Brc1ccc2n[nH]c(-c3ccncc3)c2c1',\n", + " 'Brc1ccc2noc(-c3ccncc3)c2c1',\n", + " 'Brc1ccc2oc(-c3ccncc3)nc2c1',\n", + " 'Brc1cccc(-c2ccncc2)c1',\n", + " 'Brc1ccc(Cc2ccncc2)o1',\n", + " 'Brc1cccc2c1cnn2-c1ccncc1',\n", + " 'Brc1ccccc1-c1ccncc1',\n", + " 'Brc1ccccc1COc1ccncc1',\n", + " 'Brc1ccccc1OCc1ccncc1',\n", + " 'Brc1cccc(CCCc2ccncc2)c1',\n", + " 'Brc1cccc(CNc2ccncc2)c1',\n", + " 'Brc1cccc(CNCc2ccncc2)c1',\n", + " 'Brc1cccc(COc2ccncc2)c1',\n", + " 'Brc1ccc(CNc2ccncc2)cc1',\n", + " 'Brc1ccc(CNc2ccncc2)o1',\n", + " 'Brc1ccc(CNCc2ccncc2)cc1',\n", + " 'Brc1cccc(Oc2ccncc2)c1',\n", + " 'Brc1ccc(COc2ccncc2)cc1',\n", + " 'Brc1cccc(OCc2ccncc2)c1',\n", + " 'Brc1cccc(Sc2ccncc2)c1',\n", + " 'Brc1ccc(CSc2ccncc2)cc1',\n", + " 'Brc1ccc(Nc2ccncc2)cc1',\n", + " 'Brc1ccc(Nc2ccncc2)nc1',\n", + " 'Brc1ccc(NCc2ccncc2)cc1',\n", + " 'Brc1ccc(NCc2ccncc2)nc1',\n", + " 'Brc1cccnc1Oc1ccncc1',\n", + " 'Brc1ccc(Oc2ccncc2)c(Br)c1',\n", + " 'Brc1ccc(Oc2ccncc2)cc1',\n", + " 'Brc1ccc(OCc2ccncc2)cc1',\n", + " 'Brc1ccc(Sc2ccncc2)cc1',\n", + " 'Brc1ccc(SCc2ccncc2)cc1',\n", + " 'Brc1cn(Cc2ccncc2)nn1',\n", + " 'Brc1cnc2nc(-c3ccncc3)cn2c1',\n", + " 'Brc1cnc2nc(-c3ccncc3)[nH]c2c1',\n", + " 'Brc1cnc2[nH]c(-c3ccncc3)cc2n1',\n", + " 'Brc1cnc2[nH]cc(-c3ccncc3)c2c1',\n", + " 'Brc1cncn1Cc1ccncc1',\n", + " 'Brc1cnc(NCc2ccncc2)nc1',\n", + " 'Brc1cnc(Oc2ccncc2)nc1',\n", + " 'Brc1cnc(Sc2ccncc2)nc1',\n", + " 'Brc1cnn(-c2ccncc2)c1',\n", + " 'Brc1cnn2cc(-c3ccncc3)cnc12',\n", + " 'Brc1cnn(Cc2ccncc2)c1',\n", + " 'Brc1nc(Br)n(Cc2ccncc2)n1',\n", + " 'Brc1n[nH]nc1-c1ccncc1',\n", + " 'BrC=Cc1ccncc1',\n", + " 'Cc1ccncc1',\n", + " 'C1=C(c2ccncc2)CCNC1',\n", + " 'C1=C(c2ccncc2)CCN(C2CC2)C1',\n", + " 'C1=C(c2ccncc2)CCN(C2CCC2)C1',\n", + " 'C1=C(c2ccncc2)CCN(CC2CC2)C1',\n", + " 'C1=C(c2ccncc2)N2CCN=C2S1',\n", + " 'c1cc(-c2cn3c(n2)CCC3)ccn1',\n", + " 'c1cc(-c2cn3c(n2)CCCC3)ccn1',\n", + " 'c1cc(-c2cn3c(n2)OCC3)ccn1',\n", + " 'c1cc(-c2cn3c(n2)SCC3)ccn1',\n", + " 'c1cc(-c2cc3n(n2)CCCC3)ccn1',\n", + " 'c1cc(-c2cc3c(nn2)CCC3)ccn1',\n", + " 'c1cc(C2CC2)ccn1',\n", + " 'c1cc(C2CCC2)ccn1',\n", + " 'c1cc(CC2CC2)ccn1',\n", + " 'c1cc(-c2nnc(C3CC3)o2)ccn1',\n", + " 'c1cc(-c2ccncc2)c2cccnc2c1',\n", + " 'c1cc(-c2ccncc2)c2cc[nH]c2c1',\n", + " 'c1cc(-c2ccnc3[nH]ccc23)ccn1',\n", + " 'c1cc(-c2ccncc2)c2c[nH]nc2c1',\n", + " 'c1cc(-c2ccncc2)c2cnsc2c1',\n", + " 'c1cc(-c2ccncc2)c2nccn2c1',\n", + " 'c1cc(-c2ccnc3nc[nH]c23)ccn1',\n", + " 'c1cc(-c2ccncc2)ccn1',\n", + " 'c1cc(C2CCNCC2)ccn1',\n", + " 'c1cc(C2CCOCC2)ccn1',\n", + " 'c1cc(C2CCNC2)ccn1',\n", + " 'c1cc(NCC2CC2)ccn1',\n", + " 'c1cc(N2CCN(CC3CC3)CC2)ccn1',\n", + " 'c1cc(CNCC2CC2)ccn1',\n", + " 'c1cc(-c2cc[nH]c2)ccn1',\n", + " 'c1cc(-c2ccoc2)ccn1',\n", + " 'c1cc(OCC2CC2)ccn1',\n", + " 'c1cc(-c2ccsc2)ccn1',\n", + " 'c1cc(-c2nnc(SCC3CC3)o2)ccn1',\n", + " 'c1cc(CSc2nnnn2C2CC2)ccn1',\n", + " 'c1cc(-c2ccncc2)n2ccnc2c1',\n", + " 'c1cc(-c2ccncc2)n2cnnc2c1',\n", + " 'c1cc(-c2ccnc3ncnn23)ccn1',\n", + " 'c1cc(CNC2CC2)ccn1',\n", + " 'c1cc(N2CCC(NC3CC3)CC2)ccn1',\n", + " 'c1cc(-c2ccncn2)ccn1',\n", + " 'c1cc(-c2cc[nH]n2)ccn1',\n", + " 'c1cc(-c2ccon2)ccn1',\n", + " 'c1cc(OC2CC2)ccn1',\n", + " 'c1cc(-c2ccc(C3=NCCN3)o2)ccn1',\n", + " 'c1cc(-c2ccno2)ccn1',\n", + " 'c1cc(-c2ccc(C3=NCCN3)s2)ccn1',\n", + " 'c1cc(-c2nnn3c2CCC3)ccn1',\n", + " 'c1cc2c(c(-c3ccncc3)c1)CCNC2',\n", + " 'c1cc2c(c(-c3ccncc3)c1)CNCC2',\n", + " 'c1cc(-c2ccc3[nH]ccc3c2)ccn1',\n", + " 'c1cc(-c2cnc3[nH]ccc3c2)ccn1',\n", + " 'c1cc(-c2ccc3c(c2)CCNC3)ccn1',\n", + " 'c1cc(-c2ccc3c(c2)NCCN3)ccn1',\n", + " 'c1cc(-c2ccc3c(c2)OCCO3)ccn1',\n", + " 'c1cc(-c2ccc3c(c2)OCO3)ccn1',\n", + " 'c1cc(Cc2ccc3c(c2)OCO3)ccn1',\n", + " 'c1cc(-c2ccc3cc[nH]c3c2)ccn1',\n", + " 'c1cc(N2CCc3ccncc3C2)ccn1',\n", + " 'c1cc(-n2ncc3cnccc32)ccn1',\n", + " 'c1cc(-n2cnc3cnccc32)ccn1',\n", + " 'c1cc(Cn2cnc3cnccc32)ccn1',\n", + " 'c1cc(-n2nnc3cnccc32)ccn1',\n", + " 'c1cc(Cn2nnc3cnccc32)ccn1',\n", + " 'c1cc2c(c(Oc3ccncc3)c1)CCO2',\n", + " 'c1cc2c(Nc3ccncc3)ncnn2c1',\n", + " 'c1cc(Nc2noc3cnccc23)ccn1',\n", + " 'c1cc(-c2ccc3c(n2)CCCO3)ccn1',\n", + " 'c1cc(CN2CCc3[nH]ccc3C2)ccn1',\n", + " 'c1cc(-c2ccc3c[nH]nc3c2)ccn1',\n", + " 'c1cc(-n2ncc3ccncc32)ccn1',\n", + " 'c1cc2conc(-c3ccncc3)c-2c1',\n", + " 'c1cc(Sc2cncc3sccc23)ccn1',\n", + " 'c1cc(-c2ccc3cnccc3n2)ccn1',\n", + " 'c1cc(-c2ccc3sccc3n2)ccn1',\n", + " 'c1cc(-c2cnc3[nH]ccc3n2)ccn1',\n", + " 'c1cc(-c2nc3ccncc3[nH]2)ccn1',\n", + " 'c1cc(-c2nc3c([nH]2)CNCC3)ccn1',\n", + " 'c1cc(-c2cnc3ccnn3c2)ccn1',\n", + " 'c1cc(Nc2nccc3nc[nH]c23)ccn1',\n", + " 'c1cc(Oc2nc3ccncc3s2)ccn1',\n", + " 'c1cc(Oc2nccc3[nH]ccc23)ccn1',\n", + " 'c1cc(-c2n[nH]c3c2CCC3)ccn1',\n", + " 'c1cc(-c2n[nH]c3c2CNCC3)ccn1',\n", + " 'c1cc(-c2nnc3n2CCC3)ccn1',\n", + " 'c1cc(-c2nnc3ccncc3n2)ccn1',\n", + " 'c1cc(OCc2nnc3n2CCC3)ccn1',\n", + " 'c1cc(-c2ccc3nncn3c2)ccn1',\n", + " 'c1cc(-c2ccc3nncn3n2)ccn1',\n", + " 'c1cc(Oc2ccc3nncn3n2)ccn1',\n", + " 'c1cc(-c2ccc3n[nH]cc3c2)ccn1',\n", + " 'c1cc(-c2ccc3nnnn3n2)ccn1',\n", + " 'c1cc(Nc2noc3ccncc23)ccn1',\n", + " 'c1cc(Oc2nc3cnccc3s2)ccn1',\n", + " 'c1cc(CC2CCC2)ccn1',\n", + " 'c1cc(C2CCCC2)ccn1',\n", + " 'c1cc(Cc2ccncc2)c2c(c1)OCC2',\n", + " 'c1cc(Cc2ccncc2)c2ccoc2c1',\n", + " 'c1ccc(-c2ccncc2)cc1',\n", + " 'C1=CC(=Cc2ccncc2)C=C1',\n", + " 'c1cc(C2CCCCC2)ccn1',\n", + " 'c1cc(Cc2ccncc2)ccn1',\n", + " 'c1cc(CC2CCNCC2)ccn1',\n", + " 'c1cc(Cc2ccoc2)ccn1',\n", + " 'c1cc(Cc2ccsc2)ccn1',\n", + " 'c1cc(Cc2ccncn2)ccn1',\n", + " 'c1ccc2c(-c3ccncc3)cccc2c1',\n", + " 'c1ccc2c(-c3ccncc3)cncc2c1',\n", + " 'c1ccc2c(-c3ccncc3)c[nH]c2c1',\n", + " 'c1ccc2c(-c3ccncc3)cnnc2c1',\n", + " 'c1ccc2c(-c3ccncc3)coc2c1',\n", + " 'c1ccc2c(-c3ccncc3)csc2c1',\n", + " 'c1ccc2c(-c3ccncc3)nccc2c1',\n", + " 'c1ccc2c(-c3ccncc3)ncnc2c1',\n", + " 'c1ccc2c(-c3ccncc3)[nH]nc2c1',\n", + " 'c1ccc2c(-c3ccncc3)n[nH]c2c1',\n", + " 'c1cc(-c2n[nH]c3c2CCCC3)ccn1',\n", + " 'c1ccc2c(-c3ccncc3)nnnc2c1',\n", + " 'c1ccc2c(c1)CC(c1ccncc1)CO2',\n", + " 'c1ccc2c(c1)CC(Cc1ccncc1)C2',\n", + " 'c1ccc2c(c1)CCC(c1ccncc1)O2',\n", + " 'c1ccc2cc(-c3ccncc3)ccc2c1',\n", + " 'c1ccc2c(c1)CCC2Cc1ccncc1',\n", + " 'c1ccc2c(c1)CCN(c1ccncc1)C2',\n", + " 'c1ccc2c(c1)ccn2-c1ccncc1',\n", + " 'c1ccc2c(c1)CCN2c1ccncc1',\n", + " 'c1ccc2c(c1)ccn2Cc1ccncc1',\n", + " 'c1ccc2c(c1)CCN2Cc1ccncc1',\n", + " 'c1ccc2c(c1)ccn2Nc1ccncc1',\n", + " 'c1ccc2c(c1)CCN=C2c1ccncc1',\n", + " 'c1ccc2c(c1)CCNC2c1ccncc1',\n", + " 'c1ccc2c(c1)CN(c1ccncc1)C2',\n", + " 'c1ccc2c(c1)CN(c1ccncc1)CO2',\n", + " 'c1ccc2c(c1)CN(Cc1ccncc1)C2',\n", + " 'c1ccc2c(c1)CNC(c1ccncc1)C2',\n", + " 'c1ccc2c(c1)CNC2c1ccncc1',\n", + " 'c1ccc2c(c1)CNCC2c1ccncc1',\n", + " 'c1ccc2c(Cc3ccncc3)c[nH]c2c1',\n", + " 'c1ccc2c(c1)cnn2-c1ccncc1',\n", + " 'c1ccc2c(c1)cnn2Cc1ccncc1',\n", + " 'c1ccc2c(c1)cnn2Nc1ccncc1',\n", + " 'c1ccc2c(c1)CON=C2c1ccncc1',\n", + " 'c1ccc2c(c1)N=C(c1ccncc1)CO2',\n", + " 'c1ccc2c(c1)N=C(c1ccncc1)CS2',\n", + " 'c1ccc2cc(-c3ccncc3)ncc2c1',\n", + " 'c1ccc2c(c1)ncn2-c1ccncc1',\n", + " 'c1ccc2c(c1)ncn2Cc1ccncc1',\n", + " 'c1ccc2c(c1)nnn2-c1ccncc1',\n", + " 'c1ccc2c(c1)nnn2Cc1ccncc1',\n", + " ...]" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "smiles = list(grow_mol(scaffold, db_name='chembl22_sa25_hac12.db', max_atoms=10, ncores=10))\n", + "smiles" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "559d68d8", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "7725" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len(smiles)" + ] + }, + { + "cell_type": "markdown", + "id": "50e1487b", + "metadata": {}, + "source": [ + "#### Set Up a Dask Local Cluster\n", + "\n", + "Before initialising the chemical space, we set up a **Dask LocalCluster** to enable parallel processing. This will speed up tasks like molecular property calculations, docking, and filtering in FeGrow.\n", + "\n", + "In here, we allocate 1 worker × 4 threads = 4 threads of parallel processing power.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "6cc224b6", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/distributed/node.py:182: UserWarning: Port 8787 is already in use.\n", + "Perhaps you already have a cluster running?\n", + "Hosting the HTTP server on port 38359 instead\n", + " warnings.warn(\n", + "2025-02-20 17:18:23,707 - distributed.scheduler - WARNING - Removing worker 'tcp://127.0.0.1:35473' caused the cluster to lose already computed task(s), which will be recomputed elsewhere: {'_evaluate_atomic-309b2a62-f142-49b7-81c0-1343e3c009d6', '_evaluate_atomic-fef6ae19-e8e1-4535-88b2-367f7c694615', '_evaluate_atomic-889f3ce4-6f28-4131-9e43-75295d454ab5', '_evaluate_atomic-f1663482-86a5-4115-ac11-21815613052c', '_evaluate_atomic-a0c95a55-707f-431f-b2c5-9c6470b9a7ff', '_evaluate_atomic-678bdf34-3129-498a-ad10-3fe40ad8954d', '_evaluate_atomic-5c2d857b-705a-443d-a361-3f0b0c5508be', '_evaluate_atomic-72cc95b7-1a95-4963-9293-10c5e825d61e', '_evaluate_atomic-62678481-4408-41b7-9a31-e43aa20c6714', '_evaluate_atomic-8f5caede-2970-4297-8467-73c4ec4731d2', '_evaluate_atomic-32603f0a-5778-4771-bc38-d7d23e352a42', '_evaluate_atomic-4cc81a23-b121-4b45-8858-3c42716c36fb', '_evaluate_atomic-270f6830-8788-43f7-9b14-1be226e32559', '_evaluate_atomic-ad27c027-964a-44fc-b1c3-9ef82b7456e5', '_evaluate_atomic-5f956d0d-b2d7-4afd-8fa0-8877e10b2887', '_evaluate_atomic-f2e2c2c6-4ddb-44e5-b033-b64587506dfa', '_evaluate_atomic-20c55ba6-341b-4028-b635-c9bc0d5e2aff', '_evaluate_atomic-d80700c8-07da-49fd-b4c6-75ae50c4d6f9', '_evaluate_atomic-930c28c7-3daa-4bcd-8c4c-48f390bd111a', '_evaluate_atomic-eda4f000-0257-413f-94c9-a2fcc15d7348', '_evaluate_atomic-ae5d7fdb-5294-4929-90e1-5923b2994234', '_evaluate_atomic-602c7dd1-6c27-4c8d-9821-a097d686ae6e', '_evaluate_atomic-0f7d314b-de21-430d-9939-ad70f56602cd', '_evaluate_atomic-e0e7339e-b6c7-4206-a0bd-309b377c8ea4', '_evaluate_atomic-c391811a-aa0e-4945-8125-45b6c36f1a76', '_evaluate_atomic-a06c43bb-0e4e-4b9a-802b-9ab73707c7cf', '_evaluate_atomic-ee37c9b5-75ae-4681-9df7-520376f16a47', '_evaluate_atomic-ffa95bc8-0ec6-4e14-8c20-5779ea7e7650', '_evaluate_atomic-9a0933e7-147f-4d97-bb82-ecddd57d967a', '_evaluate_atomic-8e2277f6-3823-40ae-8ad0-5e6b6602f0a7', '_evaluate_atomic-4cd7e0d7-3d7c-4ad6-b95b-a6a2a0e2f911', '_evaluate_atomic-d596d5fa-e68d-404a-a0a9-035344a54055', '_evaluate_atomic-463fb6ea-0087-455c-b2f2-16f0a8398ef3', '_evaluate_atomic-2233e138-9a05-402b-8b27-94f28751b176', '_evaluate_atomic-e81ae6f4-7bfc-48e9-a1d2-045f7331c0b9', '_evaluate_atomic-a319bf19-6417-42b9-8bfa-7b325bcc0f75', '_evaluate_atomic-c148dc8d-1f50-4de3-9403-7da492b58176', 'Mol-ee1aca73-a73a-4d8d-b017-82b4dd57aef6', '_evaluate_atomic-6a3c015e-f2ac-49c5-aa70-4876ef6ac4a9', '_evaluate_atomic-97a75c26-1cb1-458d-be96-92063a7e8f42', '_evaluate_atomic-442bc1eb-9c87-43c3-9990-33a49a9ba74d', '_evaluate_atomic-f91c0074-1df5-446f-ba46-bfe5ed2bd32c', '_evaluate_atomic-1553b6d3-8798-49ae-9b0e-fed8cefb089a', '_evaluate_atomic-b28c2094-7a85-4630-a504-18da3ccc5022', '_evaluate_atomic-40b10198-0a56-464d-8efb-4a5291512aa0', '_evaluate_atomic-73fa3f6c-89bc-4bea-99f8-085383b8f7d9', '_evaluate_atomic-31f44045-bdd4-4f33-ada6-56d118f369f9', 'int-21923cf8-e56a-4dd7-b232-235c66386911', '_evaluate_atomic-7e015b36-4a20-4814-b72b-dae4a78253c5', '_evaluate_atomic-700c6533-8f3f-4032-9c56-66f5205ff371', '_evaluate_atomic-de878d76-25f2-48e0-9b79-2f1ec323d4d2', '_evaluate_atomic-9e58feb8-703c-4496-ad28-dd54bbbe2e7f', '_evaluate_atomic-a3adc058-2629-4941-86ca-9cde14a3d1f8', '_evaluate_atomic-9bcfbfc7-92f4-4089-82cd-5e353e1de32e', '_evaluate_atomic-926645c7-f20b-4fce-be43-b9ac1518c7b2', '_evaluate_atomic-7f45d35e-71e1-4c27-b75f-5e0b4b7f6f9f', '_evaluate_atomic-f1e36793-40df-49a6-ae0c-8902a5db5870', '_evaluate_atomic-d1c1220b-9470-4445-a17d-bc44ecfc0f2d', 'float-8dd91e95-944c-499c-ae78-788ca19eb9c9', '_evaluate_atomic-3addbffb-fc0e-4cf5-9883-f4a0b22d40d6', '_evaluate_atomic-e346b852-7388-4f7c-925f-06d685532899', '_evaluate_atomic-3f2f7844-32fb-4803-bbb5-e0f25e10a38a', '_evaluate_atomic-ed5fbfa6-4198-41b1-853a-99a1b8fcfcef', '_evaluate_atomic-5e6d7f8b-8d7f-4631-8513-e42c07d37faa', '_evaluate_atomic-4f9ea499-bac6-4f71-942d-e706eab333c0', '_evaluate_atomic-8bf023b4-b3fd-4c23-9ada-394b8c42405a', '_evaluate_atomic-f0cc2677-b0ac-4bbb-b650-ba3a3a4e8cab', 'str-5ea20389-0bf5-434b-bae2-1b7e2070e445', '_evaluate_atomic-f4ac7fdd-54bc-4bc4-ac2b-b6fe2f15c82d', '_evaluate_atomic-8d7c13c2-96a1-4f1a-9722-b3a5bb6188c8'} (stimulus_id='handle-worker-cleanup-1740071903.7074296')\n", + "2025-02-20 17:18:23,717 - distributed.nanny - WARNING - Restarting worker\n" + ] + } + ], + "source": [ + "# CPU\n", + "lc = LocalCluster(processes=True, n_workers=1, threads_per_worker=4)\n", + "\n", + "# GPU\n", + "# lc = LocalCUDACluster(n_workers=1, threads_per_worker=4) # 1 worker per GPU" + ] + }, + { + "cell_type": "markdown", + "id": "26080c03", + "metadata": {}, + "source": [ + "#### Create a Chemical Space Environment\n", + "\n", + "We now create a `ChemSpace` object using **FEgrow**, which will serve as a container for managing, analysing, and scoring the molecules generated from the scaffold." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "674f6a7c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Dask can be watched on http://127.0.0.1:38359/status\n" + ] + }, + { + "data": { + "text/html": [ + "
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SmilesscorehTrainingSuccessenamine_searchedenamine_id2D
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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "cs = ChemSpace(dask_cluster=lc)\n", + "cs" + ] + }, + { + "cell_type": "markdown", + "id": "c28c5cb4", + "metadata": {}, + "source": [ + "#### Add a Scaffold to the Chemical Space\n", + "\n", + "In this step, we add a scaffold molecule to our Chemical Space (`cs`) and then display its contents.\n", + "\n", + "The scaffold serves as the core chemical structure and defines the binding bound region for later evaluation\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "a7b1eac8", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py:799: UserWarning: The template does not have an attachement (Atoms with index 0, or in case of Smiles the * character. )\n", + " warnings.warn(\"The template does not have an attachement (Atoms with index 0, \"\n" + ] + }, + { + "data": { + "text/html": [ + "
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SmilesscorehTrainingSuccessenamine_searchedenamine_id2D
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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "cs.add_scaffold(scaffold)\n", + "cs" + ] + }, + { + "cell_type": "markdown", + "id": "3e78d195", + "metadata": {}, + "source": [ + "#### Prepare and Add the Receptor (Protein) Structure\n", + "\n", + "The protein structure is first parsed and cleaned to remove nucleic acids, heteroatoms, and water molecules, keeping only the protein residues. Next, the receptor is corrected and completed by adding any missing atoms and hydrogens at the desired pH. Finally, the prepared receptor is added into the chemical space." + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "e40616c7", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "@> 4656 atoms and 1 coordinate set(s) were parsed in 0.03s.\n" + ] + } + ], + "source": [ + "# get the protein-ligand complex structure\n", + "#!wget -nc https://files.rcsb.org/download/3vf6.pdb\n", + "\n", + "# load the complex with the ligand\n", + "sys = prody.parsePDB('5R83_final.pdb')\n", + "\n", + "# remove any unwanted molecules\n", + "rec = sys.select('not (nucleic or hetatm or water)')\n", + "\n", + "# save the processed protein\n", + "prody.writePDB('rec.pdb', rec)\n", + "\n", + "# fix the receptor file (missing residues, protonation, etc)\n", + "fegrow.fix_receptor(\"rec.pdb\", \"rec_final.pdb\")\n", + "\n", + "# load back into prody\n", + "#rec_final = prody.parsePDB(\"rec_final.pdb\")\n", + "#rec_final = prody.parsePDB(\"out.pdb\")\n", + "\n", + "# fix the receptor file (missing residues, protonation, etc)\n", + "##fegrow.fix_receptor(\"7t79-H-prep.pdb\", \"rec_final.pdb\")\n", + "\n", + "# load back into prody\n", + "##rec_final = prody.parsePDB(\"rec_final.pdb\")\n", + "\n", + "#!grep \"ATOM\" ../structures/7t79-H.pdb > rec_final.pdb\n", + "#cs.add_protein(rec_5R83_path)\n", + "cs.add_protein('rec_final.pdb')" + ] + }, + { + "cell_type": "markdown", + "id": "725a2522", + "metadata": {}, + "source": [ + "#### Protonate and Sanitize Molecules\n", + "\n", + "In this step, each molecule is protonated and sanitised to ensure it is chemically valid before further processing,\n", + "each molecule is checked and standardised through sanitisation, which ensures such as proper bond structures, valence states and aromaticity. Invalid molecules that fail these checks due to structural or valence errors are excluded from further analysis. " + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "e920d501", + "metadata": {}, + "outputs": [], + "source": [ + "# protonat\n", + "valid_smiles = []\n", + "for smi in smiles:\n", + " mol = Chem.MolFromSmiles(smi)\n", + " mol = Chem.AddHs(mol)\n", + " try:\n", + " # Sanitise the molecules\n", + " Chem.SanitizeMol(mol)\n", + " valid_smi = Chem.MolToSmiles(mol)\n", + " valid_smiles.append(valid_smi)\n", + " except ValueError as e:\n", + " print(f\"Sanitisation failed: {e}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "e9cbb12d", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['[H]c1nc(-c2c([H])c([H])c(Br)c([H])c2[H])c([H])c([H])c1[H]',\n", + " '[H]c1nc(C([H])([H])Sc2c([H])c([H])c([H])c([H])c2Br)c([H])c([H])c1[H]',\n", + " '[H]c1nc(SC([H])([H])c2c([H])c([H])c(Br)c([H])c2[H])c([H])c([H])c1[H]',\n", + " '[H]c1nc(C([H])([H])SC([H])([H])c2c([H])c([H])c(Br)c([H])c2[H])c([H])c([H])c1[H]',\n", + " 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"cell_type": "markdown", + "id": "cd5a8a00-e185-434c-a93a-d8f9c6cff5b9", + "metadata": {}, + "source": [ + "#### Add Validated SMILES to the Chemical Space\n", + "\n", + "In this step, the filtered and validated molecules, represented as SMILES strings, are added to the chemical space. The added molecules have already been screened to meet drug-likeness criteria, including compliance with Lipinski’s Rule of Five, achieving an acceptable QED score, and successfully undergoing sanitization and protonation during preprocessing." + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "084634eb", + "metadata": {}, + "outputs": [], + "source": [ + "cs.add_smiles(valid_smiles)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "b8a3205e", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "cs" + ] + }, + { + "cell_type": "markdown", + "id": "fa58bb2f", + "metadata": {}, + "source": [ + "#### Active Learning\n", + "\n", + "In this step, active learning is initiated to select a group of compounds for evaluation. In the first round, 50 molecules are randomly selected to form the initial training set, since no predictive model has yet been established." + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "5484c0a9", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py:1275: UserWarning: Selecting randomly the first samples to be studied (no score data yet). \n", + " warnings.warn(\"Selecting randomly the first samples to be studied (no score data yet). \")\n" + ] + }, + { + "data": { + "text/html": [ + "
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" + ], + "text/plain": [ + " Smiles \\\n", + "5311 [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])N([H])[H... \n", + "6380 [H]c1nsnc1C(=O)N([H])C([H])([H])c1c([H])c([H])... \n", + "36 [H]c1nc(-n2nnc3c([H])c([H])c([H])c([H])c32)c([... \n", + "2115 [H]OC([H])([H])C([H])([H])c1c(C([H])([H])[H])n... \n", + "1628 [H]c1nc([H])c([H])c(C([H])([H])C(=O)N2C([H])([... \n", + "5150 [H]c1nc([H])c([H])c(-c2nc(C#N)c(N([H])[H])o2)c... \n", + "4522 [H]c1nc(SC([H])([H])[H])nc(Oc2c([H])c([H])nc([... \n", + "639 [H]Oc1c([H])c([H])c(Oc2nc([H])c([H])c([H])c2[H... \n", + "5803 [H]c1nc([H])c([H])c(-c2c([H])c([H])c3sc(=O)n([... \n", + "1318 [H]c1nn(C([H])([H])c2c([H])c([H])nc([H])c2[H])... \n", + "4609 [H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(F)c... \n", + "3351 [H]c1nc([H])c([H])c(-n2nc(OC([H])([H])C(=O)C([... \n", + "6391 [H]c1nc([H])c([H])c(N([H])C(=O)N([H])C2([H])C(... \n", + "3641 [H]c1nc([H])c([H])c(C([H])([H])Sc2c([H])c([H])... \n", + "6974 [H]c1nc([H])c(-c2nc3c([H])c([H])c([H])c([H])c3... \n", + "1906 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"6437 [H]c1nsnc1N([H])C(=O)N([H])c1c([H])c([H])nc([H... \n", + "2025 [H]c1nc([H])c([H])c(N([H])C(=O)c2oc(C([H])([H]... \n", + "6360 [H]c1nc([H])c([H])c(C([H])([H])N([H])C(=O)C2([... \n", + "3735 [H]C1=C(c2c([H])c([H])nc([H])c2[H])C([H])([H])... \n", + "1381 [H]c1nc(-c2c([H])c([H])nc([H])c2[H])c2c([H])c(... \n", + "3953 [H]c1nc(N([H])C([H])([H])[H])nc(-c2c([H])c([H]... \n", + "2943 [H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H... \n", + "4033 [H]c1nc([H])c([H])c(C([H])([H])N(C([H])([H])[H... \n", + "2175 [H]c1nc([H])c([H])c(C(=O)N(c2nnc(C([H])([H])[H... \n", + "4075 [H]c1nc([H])c([H])c(N([H])C(=O)C([H])([H])C([H... \n", + "6716 [H]OC(=O)C([H])([H])C([H])(C([H])([H])O[H])C([... \n", + "5549 [H]Oc1c([H])c([H])c2c([H])c(-c3c([H])c([H])nc(... \n", + "6973 [H]c1nc([H])c(-c2c([H])nc3c([H])c([H])c([H])c(... \n", + "2847 [H]c1nc([H])c([H])c(C([H])(N([H])C(=O)C([H])([... \n", + "1659 [H]c1nc([H])c([H])c(C([H])([H])C(=O)c2oc(C([H]... \n", + "7137 [H]c1nc([H])c(C(=O)N([H])c2nc(C([H])([H])[H])c... \n", + "4571 [H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(S(=... \n", + "6116 [H]OC([H])(C(F)(F)F)C([H])([H])C(=O)c1c([H])c(... \n", + "659 [H]OC([H])([H])C([H])([H])C([H])([H])c1nc([H])... \n", + "\n", + " Mol score h Training \\\n", + "5311 False \n", + "6380 False \n", + "36 False \n", + "2115 False \n", + "1628 False \n", + "5150 False \n", + "4522 False \n", + "639 False \n", + "5803 False \n", + "1318 False \n", + "4609 False \n", + "3351 False \n", + "6391 False \n", + "3641 False \n", + "6974 False \n", + "1906 False \n", + "2140 False \n", + "4884 False \n", + "2085 False \n", + "4876 False \n", + "3221 False \n", + "200 False \n", + "882 False \n", + "340 False \n", + "7477 False \n", + "2863 False \n", + "5893 False \n", + "554 False \n", + "3155 False \n", + "5642 False \n", + "7194 False \n", + "6437 False \n", + "2025 False \n", + "6360 False \n", + "3735 False \n", + "1381 False \n", + "3953 False \n", + "2943 False \n", + "4033 False \n", + "2175 False \n", + "4075 False \n", + "6716 False \n", + "5549 False \n", + "6973 False \n", + "2847 False \n", + "1659 False \n", + "7137 False \n", + "4571 False \n", + "6116 False \n", + "659 False \n", + "\n", + " Success enamine_searched enamine_id \n", + "5311 NaN False NaN \n", + "6380 NaN False NaN \n", + "36 NaN False NaN \n", + "2115 NaN False NaN \n", + "1628 NaN False NaN \n", + "5150 NaN False NaN \n", + "4522 NaN False NaN \n", + "639 NaN False NaN \n", + "5803 NaN False NaN \n", + "1318 NaN False NaN \n", + "4609 NaN False NaN \n", + "3351 NaN False NaN \n", + "6391 NaN False NaN \n", + "3641 NaN False NaN \n", + "6974 NaN False NaN \n", + "1906 NaN False NaN \n", + "2140 NaN False NaN \n", + "4884 NaN False NaN \n", + "2085 NaN False NaN \n", + "4876 NaN False NaN \n", + "3221 NaN False NaN \n", + "200 NaN False NaN \n", + "882 NaN False NaN \n", + "340 NaN False NaN \n", + "7477 NaN False NaN \n", + "2863 NaN False NaN \n", + "5893 NaN False NaN \n", + "554 NaN False NaN \n", + "3155 NaN False NaN \n", + "5642 NaN False NaN \n", + "7194 NaN False NaN \n", + "6437 NaN False NaN \n", + "2025 NaN False NaN \n", + "6360 NaN False NaN \n", + "3735 NaN False NaN \n", + "1381 NaN False NaN \n", + "3953 NaN False NaN \n", + "2943 NaN False NaN \n", + "4033 NaN False NaN \n", + "2175 NaN False NaN \n", + "4075 NaN False NaN \n", + "6716 NaN False NaN \n", + "5549 NaN False NaN \n", + "6973 NaN False NaN \n", + "2847 NaN False NaN \n", + "1659 NaN False NaN \n", + "7137 NaN False NaN \n", + "4571 NaN False NaN \n", + "6116 NaN False NaN \n", + "659 NaN False NaN " + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Randomly initialise active learning\n", + "random1 = cs.active_learning(50, first_random=True)\n", + "random1" + ] + }, + { + "cell_type": "markdown", + "id": "ac33038e", + "metadata": {}, + "source": [ + "#### Evaluate the First Active Learning Batch\n", + "\n", + "After selecting molecules through active learning, the next step is to evaluate them using FEgrow’s scoring pipeline. \n", + "\n", + "This process estimates the binding or docking performance of each selected compound, generating feedback data that will inform the next round of active learning. In this evaluation, a set of molecules from the first active learning round is analysed by generating up to 50 conformers per molecule to ensure thorough sampling of possible binding poses. \n", + "\n", + "The evaluation can be run using CPU computation, with GPU acceleration available for faster scoring if supported." + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "37fabb24", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "2025-02-20 17:00:02,790 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-f4efbdeb-445b-48a9-b228-d22853317a1d\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(-c2nc(C#N)c(N([H])[H])o2)c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/__init__.py:59: UserWarning: Dependency not satisfied, torchani.ase will not be available\n", + " warnings.warn(\"Dependency not satisfied, torchani.ase will not be available\")\n", + "Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 2 conformers. \n", + "Removed 2 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 4 conformers. \n", + "Generated 16 conformers. \n", + "Removed 2 conformers. \n", + "Generated 33 conformers. \n", + "Removed 13 conformers. \n", + "Removed 26 conformers. \n", + "Generated 8 conformers. \n", + "Removed 2 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]c1nc([H])c([H])c(C(=O)N(c2nnc(C([H])([H])[H])s2)C([H])([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "2025-02-20 17:00:37,851 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-f2d762ff-de5b-4ec6-a839-2e2055299c02\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(-c2c([H])c([H])c3sc(=O)n([H])c3c2[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 41 conformers. \n", + "Removed 17 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Generated 4 conformers. \n", + "Removed 4 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 12 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "Removed 4 conformers. \n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/7 [00:00, , [, '[H]c1nc(N([H])C([H])([H])c2onc(C([H])([H])[H])c2[H])c([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "\n", + "Optimising conformer: 50%|███████████▌ | 1/2 [00:01<00:01, 1.69s/it]\u001b[A\u001b[A\n", + "Optimising conformer: 50%|███████████▌ | 3/6 [00:05<00:04, 1.61s/it]\u001b[A\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 2/2 [00:02<00:00, 1.45s/it]\u001b[A\u001b[A\n", + "\n", + "Optimising conformer: 67%|███████████████▎ | 4/6 [00:06<00:02, 1.34s/it]\u001b[A/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "Optimising conformer: 33%|███████▋ | 2/6 [00:09<00:18, 4.73s/it]\u001b[A\n", + "Optimising conformer: 100%|███████████████████████| 6/6 [00:08<00:00, 1.48s/it]\u001b[A\n", + "Optimising conformer: 83%|███████████████████▏ | 5/6 [00:15<00:02, 2.55s/it]2025-02-20 17:02:29,488 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-c2a119a2-bac8-426c-ae77-0d0a1064976d\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(-c2c([H])nc(N([H])[H])n2C2([H])C([H])([H])C([H])([H])C2([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 6/6 [00:19<00:00, 3.19s/it]\n", + "2025-02-20 17:02:29,844 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-e9d63111-fac5-4101-8cc4-7475c83dc172\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(N([H])C(=O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "2025-02-20 17:02:30,205 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-bac9a58e-e56a-4746-b3a3-0b740f74b8c3\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc(Oc2c([H])c([H])c(F)c([H])c2F)c([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "2025-02-20 17:02:30,734 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-b7e7ea0a-cc3c-4aa8-aa3e-18d7784c510a\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc(N([H])C([H])([H])[H])nc(-c2c([H])c([H])nc([H])c2[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 11 conformers. \n", + "Removed 11 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 33 conformers. \n", + "Removed 22 conformers. \n", + "Generated 17 conformers. \n", + "Removed 17 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 7 conformers. \n", + "Removed 7 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 8 conformers. \n", + "Removed 8 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 4 conformers. \n", + "Removed 2 conformers. \n", + "Generated 4 conformers. \n", + "Removed 1 conformers. \n", + "Generated 41 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Removed 32 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 9%|██ | 1/11 [00:01<00:19, 1.96s/it]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]c1nc(-n2nnc3c([H])c([H])c([H])c([H])c32)c([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "Optimising conformer: 67%|███████████████▎ | 6/9 [00:10<00:04, 1.64s/it]\u001b[A2025-02-20 17:02:59,963 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-9c8cf2e7-85b4-4175-8657-01c8764bb368\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc(N([H])C(=O)c2c([H])c([H])nn2C([H])([H])C([H])([H])[H])c([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "\n", + "Optimising conformer: 91%|███████████████████ | 10/11 [00:19<00:02, 2.18s/it]\u001b[A\u001b[A\n", + "\n", + "Optimising conformer: 67%|███████████████▎ | 2/3 [00:02<00:01, 1.35s/it]\u001b[A\u001b[A/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 3/3 [00:03<00:00, 1.24s/it]\u001b[A\u001b[A\n", + "Optimising conformer: 100%|█████████████████████| 11/11 [00:21<00:00, 1.92s/it]\n", + "\n", + "Optimising conformer: 78%|█████████████████▉ | 7/9 [00:12<00:03, 1.87s/it]\u001b[A/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "Optimising conformer: 89%|████████████████████▍ | 8/9 [00:13<00:01, 1.69s/it]\u001b[A\n", + "Optimising conformer: 100%|███████████████████████| 9/9 [00:16<00:00, 1.84s/it]\u001b[A\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "2025-02-20 17:03:20,459 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-8f016a0a-ae31-4ff2-87c8-266681a8f440\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(C([H])(N([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 3 conformers. \n", + "Removed 3 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 14 conformers. \n", + "Removed 14 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 15 conformers. \n", + "Removed 7 conformers. \n", + "Generated 4 conformers. \n", + "Removed 2 conformers. \n", + "Generated 4 conformers. \n", + "Removed 2 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Generated 21 conformers. \n", + "Removed 21 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "Generated 16 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 50%|███████████▌ | 1/2 [00:00<00:00, 1.05it/s]2025-02-20 17:03:26,059 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-8d4ad5c9-6fdc-4e58-9472-1c6868d4977f\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c2[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 2/2 [00:01<00:00, 1.41it/s]\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Removed 16 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 2 conformers. \n", + "Removed 0 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(F)c2F)c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "Optimising conformer: 62%|██████████████▍ | 5/8 [00:11<00:07, 2.48s/it]\u001b[A\n", + "Optimising conformer: 75%|█████████████████▎ | 6/8 [00:13<00:04, 2.23s/it]\u001b[A/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "Optimising conformer: 88%|████████████████████▏ | 7/8 [00:15<00:02, 2.08s/it]\u001b[A/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 8/8 [00:16<00:00, 2.10s/it]\u001b[A\n", + "2025-02-20 17:03:52,551 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-65f5c743-d85c-4b94-907d-0a83243ddf10\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(-n2nc(OC([H])([H])C(=O)C([H])([H])[H])nc2[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "2025-02-20 17:03:54,672 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-5d5f6d90-46ef-43f0-b8b4-2e32aac8979b\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c([H])c(C([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 4 conformers. \n", + "Removed 4 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 11 conformers. \n", + "Removed 8 conformers. \n", + "Generated 20 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Removed 20 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 13 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "Removed 13 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 4 conformers. \n", + "Removed 4 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]c1nc(C([H])([H])[H])c(-c2c([H])c([H])nc([H])c2[H])o1', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "2025-02-20 17:03:58,637 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-3f9f68fc-a926-4c95-a8a1-675f6e47b83b\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]Oc1c([H])c([H])c2c([H])c(-c3c([H])c([H])nc([H])c3[H])n([H])c2c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 50%|███████████▌ | 1/2 [00:06<00:06, 6.54s/it]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 11 conformers. \n", + "Removed 6 conformers. \n", + "Generated 4 conformers. \n", + "Removed 4 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 14 conformers. \n", + "Removed 11 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 0%| | 0/3 [00:00, , [, '[H]c1nc([H])c([H])c(OC(=O)N(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "Optimising conformer: 33%|███████▋ | 1/3 [00:04<00:09, 4.92s/it]\u001b[A\n", + "Optimising conformer: 67%|███████████████▎ | 2/3 [00:08<00:04, 4.01s/it]\u001b[A" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Generated 46 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 20%|████▌ | 1/5 [00:01<00:06, 1.65s/it]\n", + "Optimising conformer: 100%|███████████████████████| 3/3 [00:11<00:00, 3.78s/it]\u001b[A\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 0%| | 0/3 [00:00, , [, '[H]OC([H])([H])C([H])([H])c1c(C([H])([H])[H])n([H])n(-c2c([H])c([H])nc([H])c2[H])c1=O', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 5/5 [00:09<00:00, 1.86s/it]\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "\n", + "Optimising conformer: 100%|███████████████████████| 3/3 [00:08<00:00, 2.75s/it]\u001b[A\n", + "2025-02-20 17:04:27,577 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-3b1dadd6-4ca0-4acd-9c6f-f1cb09689769\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]OC([H])([H])C([H])([H])C([H])([H])c1nc([H])c([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Removed 30 conformers. \n", + "Generated 16 conformers. \n", + "Removed 16 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 30 conformers. \n", + "Removed 17 conformers. \n", + "Generated 8 conformers. \n", + "Removed 6 conformers. \n", + "Generated 4 conformers. \n", + "Removed 2 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 31%|██████▉ | 5/16 [00:06<00:15, 1.37s/it]\n", + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]Oc1c([H])c([H])c(Oc2nc([H])c([H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "\n", + "\n", + "Optimising conformer: 15%|███▍ | 2/13 [00:03<00:16, 1.50s/it]\u001b[A\u001b[A\u001b[A2025-02-20 17:04:57,261 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-290f7e8f-8f87-4370-ac9b-ee748e9e6feb\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]C1=C(c2c([H])c([H])nc([H])c2[H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "\n", + "\n", + "Optimising conformer: 23%|█████ | 3/13 [00:04<00:14, 1.46s/it]\u001b[A\u001b[A\u001b[A/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "\n", + "\n", + "\n", + "Optimising conformer: 31%|██████▊ | 4/13 [00:05<00:12, 1.41s/it]\u001b[A\u001b[A\u001b[A/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 38%|████████▎ | 6/16 [00:16<00:42, 4.26s/it]\n", + "\n", + "\n", + "Optimising conformer: 38%|████████▍ | 5/13 [00:08<00:13, 1.68s/it]\u001b[A\u001b[A\u001b[A2025-02-20 17:05:02,359 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-24d1c34d-70b7-488f-b022-1193579d93cd\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc(-c2c([H])c([H])nc([H])c2[H])c2c([H])c([H])n([H])c2n1', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "Optimising conformer: 44%|█████████▋ | 7/16 [00:18<00:30, 3.34s/it]\n", + "\n", + "\n", + "Optimising conformer: 50%|███████████ | 8/16 [00:19<00:20, 2.62s/it]/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "\n", + "\n", + "\n", + "Optimising conformer: 54%|███████████▊ | 7/13 [00:10<00:07, 1.29s/it]\u001b[A\u001b[A\u001b[A/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "\n", + "\n", + "\n", + "Optimising conformer: 56%|████████████▍ | 9/16 [00:21<00:17, 2.44s/it]\u001b[A\u001b[A\u001b[A\n", + "\n", + "\n", + "Optimising conformer: 62%|█████████████▏ | 10/16 [00:22<00:12, 2.06s/it]\u001b[A\u001b[A\u001b[A\n", + "\n", + "\n", + "Optimising conformer: 69%|██████████████▍ | 11/16 [00:24<00:10, 2.04s/it]\u001b[A\u001b[A\u001b[A\n", + "\n", + "\n", + "Optimising conformer: 85%|█████████████████▊ | 11/13 [00:15<00:02, 1.28s/it]\u001b[A\u001b[A\u001b[A\n", + "\n", + "\n", + "Optimising conformer: 75%|███████████████▊ | 12/16 [00:26<00:08, 2.20s/it]\u001b[A\u001b[A\u001b[A\n", + "\n", + "\n", + "Optimising conformer: 100%|█████████████████████| 13/13 [00:17<00:00, 1.37s/it]\u001b[A\u001b[A\u001b[A\n", + "Optimising conformer: 81%|█████████████████ | 13/16 [00:29<00:06, 2.17s/it]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 94%|███████████████████▋ | 15/16 [00:36<00:02, 2.66s/it]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 11 conformers. \n", + "Removed 11 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 27 conformers. \n", + "Removed 10 conformers. \n", + "Generated 4 conformers. \n", + "Removed 4 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 18 conformers. \n", + "Removed 14 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "Generated 13 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 100%|█████████████████████| 16/16 [00:37<00:00, 2.36s/it]\u001b[A\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Removed 6 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 18%|███▉ | 3/17 [00:05<00:22, 1.63s/it]\n", + "Optimising conformer: 24%|█████▏ | 4/17 [00:06<00:22, 1.70s/it]\u001b[A/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 35%|███████▊ | 6/17 [00:12<00:23, 2.10s/it]/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required 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2943[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H...<fegrow.package.RMol object at 0x7b59bb2663e0>3.404<NA>TrueTrueFalseNaN
4033[H]c1nc([H])c([H])c(C([H])([H])N(C([H])([H])[H...<fegrow.package.RMol object at 0x7b59bb2667f0>3.319<NA>TrueTrueFalseNaN
2175[H]c1nc([H])c([H])c(C(=O)N(c2nnc(C([H])([H])[H...<rdkit.Chem.rdchem.Mol object at 0x7b59ba22d150>0.0<NA>TrueFalseFalseNaN
4075[H]c1nc([H])c([H])c(N([H])C(=O)C([H])([H])C([H...<rdkit.Chem.rdchem.Mol object at 0x7b59ba261690>0.0<NA>TrueFalseFalseNaN
6716[H]OC(=O)C([H])([H])C([H])(C([H])([H])O[H])C([...<fegrow.package.RMol object at 0x7b59bb266d40>3.201<NA>TrueTrueFalseNaN
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2847[H]c1nc([H])c([H])c(C([H])(N([H])C(=O)C([H])([...<rdkit.Chem.rdchem.Mol object at 0x7b59ba2438b0>0.0<NA>TrueFalseFalseNaN
1659[H]c1nc([H])c([H])c(C([H])([H])C(=O)c2oc(C([H]...<fegrow.package.RMol object at 0x7b59bb2675b0>3.624<NA>TrueTrueFalseNaN
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659[H]OC([H])([H])C([H])([H])C([H])([H])c1nc([H])...<rdkit.Chem.rdchem.Mol object at 0x7b59ba4bb290>0.0<NA>TrueFalseFalseNaN
\n", + "" + ], + "text/plain": [ + " Smiles \\\n", + "5311 [H]OC(=O)C([H])(N([H])C(=O)C([H])([H])N([H])[H... \n", + "6380 [H]c1nsnc1C(=O)N([H])C([H])([H])c1c([H])c([H])... \n", + "36 [H]c1nc(-n2nnc3c([H])c([H])c([H])c([H])c32)c([... \n", + "2115 [H]OC([H])([H])C([H])([H])c1c(C([H])([H])[H])n... \n", + "1628 [H]c1nc([H])c([H])c(C([H])([H])C(=O)N2C([H])([... \n", + "5150 [H]c1nc([H])c([H])c(-c2nc(C#N)c(N([H])[H])o2)c... \n", + "4522 [H]c1nc(SC([H])([H])[H])nc(Oc2c([H])c([H])nc([... \n", + "639 [H]Oc1c([H])c([H])c(Oc2nc([H])c([H])c([H])c2[H... \n", + "5803 [H]c1nc([H])c([H])c(-c2c([H])c([H])c3sc(=O)n([... \n", + "1318 [H]c1nn(C([H])([H])c2c([H])c([H])nc([H])c2[H])... \n", + "4609 [H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(F)c... \n", + "3351 [H]c1nc([H])c([H])c(-n2nc(OC([H])([H])C(=O)C([... \n", + "6391 [H]c1nc([H])c([H])c(N([H])C(=O)N([H])C2([H])C(... \n", + "3641 [H]c1nc([H])c([H])c(C([H])([H])Sc2c([H])c([H])... \n", + "6974 [H]c1nc([H])c(-c2nc3c([H])c([H])c([H])c([H])c3... \n", + "1906 [H]c1nc([H])c([H])c(C([H])([H])n2c([H])c(C([H]... \n", + "2140 [H]c1nc([H])c([H])c(C([H])([H])n2nc(C([H])([H]... \n", + "4884 [H]c1nc([H])c([H])c(C([H])([H])c2c([H])nc(N([H... \n", + "2085 [H]c1nc(C([H])([H])[H])c(-c2c([H])c([H])nc([H]... \n", + "4876 [H]c1nc([H])c([H])c(-c2c([H])nc(N([H])[H])n2C2... \n", + "3221 [H]c1nc([H])c([H])c(C([H])(N([H])C(=O)N2C([H])... \n", + "200 [H]c1nc(N([H])C([H])([H])c2onc(C([H])([H])[H])... \n", + "882 [H]c1nc([H])c([H])c(OC([H])([H])C2([H])C([H])(... \n", + "340 [H]c1nc(N([H])C(=O)c2c([H])c([H])nn2C([H])([H]... \n", + "7477 [H]c1nc([H])c(C([H])([H])n2nc([H])c([H])c2N([H... \n", + "2863 [H]c1nc([H])c([H])c(OC(=O)N(C([H])([H])[H])C([... \n", + "5893 [H]OC([H])([H])C([H])([H])c1c([H])c([H])nc([H]... \n", + "554 [H]c1nc(Oc2c([H])c([H])c(F)c([H])c2F)c([H])c([... \n", + "3155 [H]OC([H])(c1c([H])c([H])nc([H])c1[H])C([H])([... \n", + "5642 [H]c1nc([H])c([H])c(C([H])([H])n2c(=O)c([H])c(... \n", + "7194 [H]c1nc([H])c(C(=O)N([H])C([H])([H])C([H])(C([... \n", + "6437 [H]c1nsnc1N([H])C(=O)N([H])c1c([H])c([H])nc([H... \n", + "2025 [H]c1nc([H])c([H])c(N([H])C(=O)c2oc(C([H])([H]... \n", + "6360 [H]c1nc([H])c([H])c(C([H])([H])N([H])C(=O)C2([... \n", + "3735 [H]C1=C(c2c([H])c([H])nc([H])c2[H])C([H])([H])... \n", + "1381 [H]c1nc(-c2c([H])c([H])nc([H])c2[H])c2c([H])c(... \n", + "3953 [H]c1nc(N([H])C([H])([H])[H])nc(-c2c([H])c([H]... \n", + "2943 [H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H... \n", + "4033 [H]c1nc([H])c([H])c(C([H])([H])N(C([H])([H])[H... \n", + "2175 [H]c1nc([H])c([H])c(C(=O)N(c2nnc(C([H])([H])[H... \n", + "4075 [H]c1nc([H])c([H])c(N([H])C(=O)C([H])([H])C([H... \n", + "6716 [H]OC(=O)C([H])([H])C([H])(C([H])([H])O[H])C([... \n", + "5549 [H]Oc1c([H])c([H])c2c([H])c(-c3c([H])c([H])nc(... \n", + "6973 [H]c1nc([H])c(-c2c([H])nc3c([H])c([H])c([H])c(... \n", + "2847 [H]c1nc([H])c([H])c(C([H])(N([H])C(=O)C([H])([... \n", + "1659 [H]c1nc([H])c([H])c(C([H])([H])C(=O)c2oc(C([H]... \n", + "7137 [H]c1nc([H])c(C(=O)N([H])c2nc(C([H])([H])[H])c... \n", + "4571 [H]c1nc([H])c([H])c(-c2c([H])c([H])c([H])c(S(=... \n", + "6116 [H]OC([H])(C(F)(F)F)C([H])([H])C(=O)c1c([H])c(... \n", + "659 [H]OC([H])([H])C([H])([H])C([H])([H])c1nc([H])... \n", + "\n", + " Mol score h Training \\\n", + "5311 3.297 True \n", + "6380 3.242 True \n", + "36 0.0 True \n", + "2115 0.0 True \n", + "1628 3.993 True \n", + "5150 0.0 True \n", + "4522 4.214 True \n", + "639 0.0 True \n", + "5803 0.0 True \n", + "1318 3.257 True \n", + "4609 0.0 True \n", + "3351 0.0 True \n", + "6391 4.052 True \n", + "3641 3.676 True \n", + "6974 4.587 True \n", + "1906 3.765 True \n", + "2140 3.767 True \n", + "4884 3.271 True \n", + "2085 0.0 True \n", + "4876 0.0 True \n", + "3221 0.0 True \n", + "200 0.0 True \n", + "882 3.361 True \n", + "340 0.0 True \n", + "7477 4.161 True \n", + "2863 0.0 True \n", + "5893 2.956 True \n", + "554 0.0 True \n", + "3155 3.253 True \n", + "5642 4.075 True \n", + "7194 4.409 True \n", + "6437 3.998 True \n", + "2025 4.306 True \n", + "6360 3.652 True \n", + "3735 0.0 True \n", + "1381 0.0 True \n", + "3953 0.0 True \n", + "2943 3.404 True \n", + "4033 3.319 True \n", + "2175 0.0 True \n", + "4075 0.0 True \n", + "6716 3.201 True \n", + "5549 0.0 True \n", + "6973 4.555 True \n", + "2847 0.0 True \n", + "1659 3.624 True \n", + "7137 4.292 True \n", + "4571 0.0 True \n", + "6116 3.534 True \n", + "659 0.0 True \n", + "\n", + " Success enamine_searched enamine_id \n", + "5311 True False NaN \n", + "6380 True False NaN \n", + "36 False False NaN \n", + "2115 False False NaN \n", + "1628 True False NaN \n", + "5150 False False NaN \n", + "4522 True False NaN \n", + "639 False False NaN \n", + "5803 False False NaN \n", + "1318 True False NaN \n", + "4609 False False NaN \n", + "3351 False False NaN \n", + "6391 True False NaN \n", + "3641 True False NaN \n", + "6974 True False NaN \n", + "1906 True False NaN \n", + "2140 True False NaN \n", + "4884 True False NaN \n", + "2085 False False NaN \n", + "4876 False False NaN \n", + "3221 False False NaN \n", + "200 False False NaN \n", + "882 True False NaN \n", + "340 False False NaN \n", + "7477 True False NaN \n", + "2863 False False NaN \n", + "5893 True False NaN \n", + "554 False False NaN \n", + "3155 True False NaN \n", + "5642 True False NaN \n", + "7194 True False NaN \n", + "6437 True False NaN \n", + "2025 True False NaN \n", + "6360 True False NaN \n", + "3735 False False NaN \n", + "1381 False False NaN \n", + "3953 False False NaN \n", + "2943 True False NaN \n", + "4033 True False NaN \n", + "2175 False False NaN \n", + "4075 False False NaN \n", + "6716 True False NaN \n", + "5549 False False NaN \n", + "6973 True False NaN \n", + "2847 False False NaN \n", + "1659 True False NaN \n", + "7137 True False NaN \n", + "4571 False False NaN \n", + "6116 True False NaN \n", + "659 False False NaN " + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# check the scores, note that they were updated in the master dataframe too\n", + "random1_results" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "id": "7efbe1ef", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Computed cases in total: 50\n" + ] + } + ], + "source": [ + "computed = cs.df[~cs.df['score'].isna()]\n", + "print('Computed cases in total: ', len(computed))" + ] + }, + { + "cell_type": "markdown", + "id": "01bb78b1", + "metadata": {}, + "source": [ + "#### Configure the Active Learning Model and Query Strategy\n", + "\n", + "In this step, the machine learning model and query strategy that drive the active learning process in FEgrow are defined. A Gaussian Process Regression (GPR) model is assigned to the chemical space, allowing the workflow to learn the relationship between molecular features—such as structural fingerprints and their evaluated performance scores.\n", + "\n", + "To determine which compounds to evaluate next, the query strategy is set to the Upper Confidence Bound (UCB) method. In this setup, the parameter beta is set to 1, providing an equal balance between exploration and exploitation. A beta value of 1 allows the model to sample both high-scoring and uncertain regions of chemical space, ensuring a diverse yet focused selection of candidate molecules." + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "e32ac65d", + "metadata": {}, + "outputs": [], + "source": [ + "# The query methods available in modAL.acquisition are made available, these include\n", + "# Query.greedy(), \n", + "# Query.PI(tradeoff=0) - highest probability of improvement\n", + "# Query.EI(tradeoff=0) - highest expected improvement\n", + "# Query.UCB(beta=1) - highest upper confidence bound (employes modAL.models.BayesianOptimizer)\n", + "\n", + "# Models include the scikit:\n", + "# Model.linear()\n", + "# Model.elastic_net()\n", + "# Model.random_forest()\n", + "# Model.gradient_boosting_regressor()\n", + "# Model.mlp_regressor()\n", + "\n", + "# Model.gaussian_process() # uses a TanimotoKernel by default, meaning that it\n", + "# # compares the fingerprints of all the training dataset\n", + "# # with the cases not yet studied, which can be expensive\n", + "# # computationally\n", + "\n", + "cs.model = Model.gaussian_process()\n", + "cs.query = Query.UCB(beta=1)\n", + "#cs.active_learning(5)" + ] + }, + { + "cell_type": "markdown", + "id": "cc1c358e", + "metadata": {}, + "source": [ + "#### Define Lipinski’s Rule of Five Function\n", + "\n", + "In this step, a helper function is defined to assess whether a molecule satisfies Lipinski’s Rule of Five, a widely used guideline for evaluating drug-likeness and the potential for oral bioavailability in medicinal chemistry. According to this rule, a compound is more likely to be an orally active drug in humans if it meets at least four key criteria. " + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "e0205f99", + "metadata": {}, + "outputs": [], + "source": [ + "# Define Lipinski's Rule of Five function\n", + "def passes_lipinski(mol):\n", + " mw = Descriptors.MolWt(mol)\n", + " logp = Crippen.MolLogP(mol)\n", + " h_donors = Descriptors.NumHDonors(mol)\n", + " h_acceptors = Descriptors.NumHAcceptors(mol)\n", + " return (mw <= 500 and logp <= 5 and h_donors <= 5 and h_acceptors <=10)" + ] + }, + { + "cell_type": "markdown", + "id": "d279bf21", + "metadata": {}, + "source": [ + "#### Filter Molecules by Lipinski’s Rules and QED Score\n", + "\n", + "Each SMILES string is first converted into an RDKit molecular object, after which the QED score is calculated to quantify drug-likeness on a scale from 0 (poor) to 1 (excellent). The molecule is then evaluated against Lipinski’s Rule of Five to confirm that it meets the established criteria for molecular weight, lipophilicity, and hydrogen bonding properties. Only molecules that pass both the QED threshold and Lipinski’s rule are kept" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "c3e13204", + "metadata": {}, + "outputs": [], + "source": [ + "# filter smiles based on Lipinski's rules and QED\n", + "def filter_smiles(smiles_list, qed_threshold=0.5):\n", + " filtered =[]\n", + " for smi in smiles_list:\n", + " mol = Chem.MolFromSmiles(smi)\n", + " if mol:\n", + " qed_score = QED.qed(mol)\n", + " if passes_lipinski(mol) and qed_score >= qed_threshold:\n", + " filtered.append(smi)\n", + " return filtered" + ] + }, + { + "cell_type": "markdown", + "id": "b0cfac40", + "metadata": {}, + "source": [ + "#### Active Learning -> Evaluation\n", + "\n", + "\n", + "This section executes a two-cycle, closed-loop discovery workflow to expand and refine the chemical space. \n", + "\n", + "In each cycle, the process begins by selecting 50 candidate molecules via active learning using the configured model and UCB query strategy. The selected compounds are then evaluated with FEgrow’s scoring pipeline, generating up to 50 conformers per molecule. Next, the full results table is sorted by score and the top ten molecules are chosen as seeds for analogue generation. These seeds are converted to RDKit molecules, and passed to the growth step, which enumerates new analogues from a database while limiting the number of added atoms. The pooled candidates are filtered by drug-likeness using Lipinski’s rules and a QED threshold. The surviving molecules are then hydrogenated and standardised before being reintroduced into the chemical space, ready for the next round of selection and evaluation. \n", + "\n", + "After completing both cycles, the final expanded chemical space is exported to an SDF file for downstream analysis.\n" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "6a7ba89b", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:34] DEPRECATION WARNING: please use 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"stream", + "text": [ + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:37] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use 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MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:38] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:39] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:42] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use 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MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:43] DEPRECATION WARNING: please use 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"stream", + "text": [ + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:45] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:48] DEPRECATION WARNING: please use 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MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:49] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:50] DEPRECATION WARNING: please use 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MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n", + "[17:10:51] DEPRECATION WARNING: please use MorganGenerator\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/distributed/client.py:3362: UserWarning: Sending large graph of size 121.49 MiB.\n", + "This may cause some slowdown.\n", + "Consider loading the data with Dask directly\n", + " or using futures or delayed objects to embed the data into the graph without repetition.\n", + "See also https://docs.dask.org/en/stable/best-practices.html#load-data-with-dask for more information.\n", + " warnings.warn(\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/distributed/client.py:3362: UserWarning: Sending large graph of size 120.71 MiB.\n", + "This may cause some slowdown.\n", + "Consider loading the data with Dask directly\n", + " or using futures or delayed objects to embed the data into the graph without repetition.\n", + "See also https://docs.dask.org/en/stable/best-practices.html#load-data-with-dask for more information.\n", + " warnings.warn(\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 5 conformers. \n", + "Generated 9 conformers. \n", + "Generated 18 conformers. \n", + "Removed 3 conformers. \n", + "Generated 13 conformers. \n", + "Removed 2 conformers. \n", + "Removed 3 conformers. \n", + "Removed 2 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 40%|████████▊ | 6/15 [00:04<00:06, 1.50it/s]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 47%|██████████▎ | 7/15 [00:04<00:04, 1.62it/s]\u001b[A\n", + "Optimising conformer: 53%|███████████▋ | 8/15 [00:05<00:04, 1.63it/s]\u001b[A" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "\n", + "Optimising conformer: 0%| | 0/2 [00:00, , [, '[H]OC(=O)C([H])([H])c1c([H])nc([H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 0%| | 0/27 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 37 conformers. \n", + "Generated 36 conformers. \n", + "Generated 49 conformers. \n", + "Removed 26 conformers. \n", + "Generated 46 conformers. \n", + "Removed 32 conformers. \n", + "Removed 49 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Removed 43 conformers. \n", + "Generated 35 conformers. \n", + "Removed 29 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 55%|████████████ | 6/11 [00:02<00:02, 2.15it/s]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 0%| | 0/4 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 39 conformers. \n", + "Removed 35 conformers. \n", + "Generated 45 conformers. \n", + "Removed 45 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 41 conformers. \n", + "Removed 33 conformers. \n", + "Generated 48 conformers. \n", + "Generated 49 conformers. \n", + "Removed 47 conformers. \n", + "Removed 47 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/4 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])N(C([H])([H])[H])C([H])([H])c3c([H])c([H])nc([H])c3[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 35 conformers. \n", + "Removed 33 conformers. \n", + "Generated 46 conformers. \n", + "Removed 43 conformers. \n", + "Generated 48 conformers. \n", + "Generated 46 conformers. \n", + "Removed 48 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Removed 42 conformers. \n", + "Generated 48 conformers. \n", + "Removed 46 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 100%|███████████████████████| 3/3 [00:02<00:00, 1.19it/s]\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 0%| | 0/1 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(=O)c3c([H])nc([H])c([H])c3[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Removed 39 conformers. \n", + "Generated 47 conformers. \n", + "Removed 45 conformers. \n", + "Generated 50 conformers. \n", + "Removed 43 conformers. \n", + "Generated 44 conformers. \n", + "Removed 40 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 50%|███████████▌ | 3/6 [00:06<00:06, 2.09s/it]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 67%|███████████████▎ | 4/6 [00:08<00:04, 2.16s/it]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 100%|███████████████████████| 6/6 [00:10<00:00, 1.82s/it]\n", + "2025-02-20 17:38:16,365 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-a6c1117c-ff4b-4ace-9a1a-b40245e7ab5b\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 100%|███████████████████████| 2/2 [00:01<00:00, 1.21it/s]\n", + "Optimising conformer: 0%| | 0/7 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(=O)N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 0%| | 0/7 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(N([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 45 conformers. \n", + "Removed 43 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "Generated 49 conformers. \n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 0%| | 0/4 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "Optimising conformer: 11%|██▌ | 1/9 [00:01<00:11, 1.40s/it]/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 22%|█████ | 2/9 [00:05<00:21, 3.00s/it]/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 78%|█████████████████▉ | 7/9 [00:11<00:02, 1.13s/it]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Removed 43 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 47 conformers. \n", + "Removed 44 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "Optimising conformer: 0%| | 0/3 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])c3c([H])c([H])nc([H])c3[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "2025-02-20 17:43:43,872 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-2f200f72-f7b7-497d-b180-d682cc052e1d\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])N(C([H])([H])c3c([H])c([H])nc([H])c3[H])C([H])([H])C([H])([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Generated 33 conformers. \n", + "Removed 27 conformers. \n", + "Generated 31 conformers. \n", + "Removed 31 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 48 conformers. \n", + "Removed 48 conformers. \n", + "Warning: no conformers so cannot optimise_in_receptor. Ignoring.\n", + "Generated 18 conformers. \n", + "Removed 5 conformers. \n", + "Generated 42 conformers. \n", + "Removed 40 conformers. \n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "using ani2x\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/torchani/resources/\n", + "failed to equip `nnpops` with error: No module named 'NNPOps'\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Optimising conformer: 17%|███▊ | 1/6 [00:02<00:10, 2.02s/it]\n", + "Optimising conformer: 0%| | 0/13 [00:00, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(=O)N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/parmed/structure.py:1799: UnitStrippedWarning: The unit of the quantity is stripped when downcasting to ndarray.\n", + " coords = np.array(value, dtype=np.float64, copy=False, subok=True)\n", + "2025-02-20 17:44:42,626 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-0797e3e9-16cc-4df9-a665-aa15ab9e4618\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C(c3c([H])nc([H])c([H])c3[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "2025-02-20 17:44:47,962 - distributed.worker - ERROR - Compute Failed\n", + "Key: _evaluate_atomic-007006fa-9524-4ec7-819f-8c54478903c6\n", + "State: executing\n", + "Function: execute_task\n", + "args: ((, , [, '[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)N([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2[H])c([H])c1[H]', 'rec_final.pdb'], (, [['h', None], ['num_conf', 50], ['minimum_conf_rms', 0.5], ['scoring_function', None], ['gnina_gpu', False]])))\n", + "kwargs: {}\n", + "Exception: \"Exception('No Conformers')\"\n", + "Traceback: ' File \"/home/campus.ncl.ac.uk/c2033567/miniconda3/envs/fegrow_env/lib/python3.10/site-packages/dask/utils.py\", line 78, in apply\\n return func(*args, **kwargs)\\n File \"/home/campus.ncl.ac.uk/c2033567/.local/lib/python3.10/site-packages/fegrow/package.py\", line 1723, in _evaluate_atomic\\n raise Exception(\"No Conformers\")\\n'\n", + "\n", + "\n", + "Optimising conformer: 85%|█████████████████▊ | 11/13 [00:55<00:15, 7.76s/it]\u001b[A\n", + "Optimising conformer: 92%|███████████████████▍ | 12/13 [00:56<00:05, 5.66s/it]\u001b[A\n", + "Optimising conformer: 100%|█████████████████████| 13/13 [00:58<00:00, 4.50s/it]\u001b[A\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "/bin/bash: /home/campus.ncl.ac.uk/c2033567/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash)\n", + "Optimising conformer: 0%| | 0/2 [00:00\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
SmilesscorehTrainingSuccessenamine_searchedenamine_idregression2D
0[H]c1nc(-c2c([H])c([H])c(Br)c([H])c2[H])c([H])...<NA><NA>FalseNaNFalseNaN0.635
\"Mol\"/
1[H]c1nc(C([H])([H])Sc2c([H])c([H])c([H])c([H])...<NA><NA>FalseNaNFalseNaN1.016
\"Mol\"/
2[H]c1nc(SC([H])([H])c2c([H])c([H])c(Br)c([H])c...<NA><NA>FalseNaNFalseNaN1.181
\"Mol\"/
3[H]c1nc(C([H])([H])SC([H])([H])c2c([H])c([H])c...<NA><NA>FalseNaNFalseNaN1.382
\"Mol\"/
4[H]c1nc(N([H])c2c([H])c([H])c(Br)c([H])c2[H])c...<NA><NA>FalseNaNFalseNaN0.670
\"Mol\"/
..............................
52301[H]OC(=O)C([H])([H])Oc1c([H])c([H])nc([H])c1C(...<NA><NA>FalseNaNFalseNaNNaN
\"Mol\"/
52302[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H]...<NA><NA>FalseNaNFalseNaNNaN
\"Mol\"/
52303[H]OC([H])([H])C([H])([H])C([H])([H])S(=O)(=O)...<NA><NA>FalseNaNFalseNaNNaN
\"Mol\"/
52304[H]OC([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([...<NA><NA>FalseNaNFalseNaNNaN
\"Mol\"/
52305[H]c1nc([H])c(C(=O)N([H])c2c([H])c([H])c(C([H]...<NA><NA>FalseNaNFalseNaNNaN
\"Mol\"/
\n", + "

52306 rows × 9 columns

\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "cs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ac6a5d94", + "metadata": {}, + "outputs": [], + "source": [ + "# # finish with greedy selection\n", + "# cs.model = Model.gaussian_process()\n", + "# cs.query = Query.Greedy()\n", + "\n", + "# picks = cs.active_learning(50)\n", + "# picks_results = cs.evaluate(picks, num_conf=50, gnina_gpu=True, penalty=0.0, al_ignore_penalty=False)\n", + "\n", + "# # save the new results\n", + "# picks_results.to_csv('notebook_greedy_results.csv')\n", + "\n", + "# # save the entire chemical space with all the results\n", + "# cs.to_sdf('notebook_chemspace-greedy.sdf')" + ] + }, + { + "cell_type": "markdown", + "id": "fbc6f4b1", + "metadata": {}, + "source": [ + "#### Export the Chemical Space to SDF (with build-status filters)\n", + "\n", + "In this step, the curated chemical space is exported to an SDF file while applying filters and embedding metadata for traceability. An integer index tag is also added to each entry to preserve a direct link between the SDF file and the original DataFrame row, allowing for easy reference and data tracking. " + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "id": "3f8b46fa", + "metadata": {}, + "outputs": [], + "source": [ + "failed=False\n", + "unbuilt=False\n", + "\n", + "with Chem.SDWriter('notebook_chemspace.sdf') as SD:\n", + " columns = cs.df.columns.to_list()\n", + " columns.remove(\"Mol\")\n", + "\n", + " for i, row in cs.df.iterrows():\n", + "\n", + " # ignore this molecule because it failed during the build\n", + " if failed is False and row.Success is False:\n", + " continue\n", + "\n", + " # ignore this molecule because it was not built yet\n", + " if unbuilt is False and row.Success != True:\n", + " continue\n", + "\n", + " mol = row.Mol\n", + " mol.SetIntProp(\"index\", i)\n", + " for column in columns:\n", + " value = getattr(row, column)\n", + " mol.SetProp(column, str(value))\n", + "\n", + " mol.ClearProp(\"attachement_point\")\n", + " SD.write(mol)" + ] + }, + { + "cell_type": "markdown", + "id": "54271d19", + "metadata": {}, + "source": [ + "#### Extract and Save the Top-Scoring Molecules\n", + "\n", + "In this step, the generated SDF file is read to select only successfully built molecules. Invalid entries are skipped, and the remaining compounds are ranked by their score to identify the top-performing candidates. The 100 highest-scoring molecules are then saved to a new SDF file." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "id": "84777ac2", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Done\n" + ] + } + ], + "source": [ + "# open the SDF\n", + "molecules = []\n", + "input_sdf = 'notebook_chemspace.sdf'\n", + "best_n = 100\n", + "\n", + "with Chem.SDMolSupplier(input_sdf) as SDF:\n", + " # for each mol\n", + " for mol in SDF:\n", + " if mol is None:\n", + " continue\n", + " if mol.GetPropsAsDict()['Success'] == 'True':\n", + " molecules.append(mol)\n", + "\n", + "# sort by the key\n", + "sorted_molecules = sorted(molecules, key=lambda m: m.GetPropsAsDict()['score'], reverse=True)\n", + "\n", + "with Chem.SDWriter(f\"top_{best_n:d}_{input_sdf}\") as SDF_OUT:\n", + " for i, mol in enumerate(sorted_molecules):\n", + " if i == best_n:\n", + " break\n", + "\n", + " SDF_OUT.write(mol)\n", + "\n", + "print('Done')" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "fegrow_env", + "language": "python", + "name": "fegrow_env" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.14" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}