xyz2mol
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Add UserWarning for incorrect charge?
If the following check fails
https://github.com/jensengroup/xyz2mol/blob/f51267357b250855007fd628446b3fbbed715ff2/xyz2mol.py#L507-L509
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".