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Now checking if the molecule has a comment attribute or not #175

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merged 1 commit into from
Mar 18, 2024
Merged

Now checking if the molecule has a comment attribute or not #175

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2 changes: 1 addition & 1 deletion src/tcutility/molecule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,7 @@ def save(mol: plams.Molecule, path: str, comment: str = None):
"""Save a molecule in a custom xyz file format.
Molecule and atom flags can be provided as the "flags" parameter of the object (mol.flags and atom.flags).
"""
comment = comment or mol.comment
comment = comment or mol.comment if hasattr(mol, 'comment') else ''
with open(path, "w+") as f:
f.write(f"{len(mol.atoms)}\n{comment}\n")
for atom in mol.atoms:
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