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changed index of conformers in gnina function to match pymol indexing #28

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changed index of conformers in gnina function to match pymol indexing #28

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12 changes: 10 additions & 2 deletions fegrow/package.py
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Original file line number Diff line number Diff line change
Expand Up @@ -853,10 +853,18 @@ def gnina(self, receptor_file):
for i, rmol in enumerate(self):
print(f"RMol index {i}")
dfs.append(rmol.gnina(receptor_file))

df = pandas.concat(dfs)
df.set_index(["ID", "Conformer"], inplace=True)
return df

df_reset = df.reset_index()

# Add one to the 'Conformer' column
df_reset['Conformer'] = df_reset['Conformer'] + 1

# Set the index back to the original state
df_updated = df_reset.set_index(['ID', 'Conformer'])
return df_updated

def discard_missing(self):
"""
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