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an empty list is returned by AC2mol and therefore xyz2mol.py terminates without any output whatsoever.
I suggest to add an UserWarning in case this check fails, which prints out both Chem.GetFormalCharge(mol) and charge, to indicate what is happening to the user.
I can open a PR from the code on my fork, unless you prefer to keep the current "silent mode".
The text was updated successfully, but these errors were encountered:
If the following check fails
xyz2mol/xyz2mol.py
Lines 507 to 509 in f512673
an empty list is returned by
AC2mol
and thereforexyz2mol.py
terminates without any output whatsoever.I suggest to add an
UserWarning
in case this check fails, which prints out bothChem.GetFormalCharge(mol)
andcharge
, to indicate what is happening to the user.I can open a PR from the code on my fork, unless you prefer to keep the current "silent mode".
The text was updated successfully, but these errors were encountered: