diff --git a/devtools/environment.yml b/devtools/environment.yml index ee42447..e3da90e 100644 --- a/devtools/environment.yml +++ b/devtools/environment.yml @@ -12,4 +12,4 @@ dependencies: - codecov - pip - pip: - - propka==3.1 + - propka==3.2 diff --git a/propkatraj/propkatraj.py b/propkatraj/propkatraj.py index 5cc0b41..eb86c19 100644 --- a/propkatraj/propkatraj.py +++ b/propkatraj/propkatraj.py @@ -132,7 +132,7 @@ def _single_frame(self): # extract pka estimates from each residue self._pkas.append([g.pka_value for g in groups]) if self._columns is None: - self._columns = [g.atom.resNumb for g in groups] + self._columns = [g.atom.res_num for g in groups] finally: # deallocate stream pstream.close(force=True) diff --git a/pyproject.toml b/pyproject.toml index 128350e..d6db1e1 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -37,7 +37,7 @@ dependencies = [ "MDAnalysis>=2.1.0", "numpy", "pandas", - "propka==3.1", + "propka>=3.2", ] keywords = [ "molecular simulations",