typo?

[mkrompiec]

python xyz2mol.py examples/acetate.xyz --charge -1

Traceback (most recent call last):
  File "/Users/michalkrompiec/xyz2mol/xyz2mol/xyz2mol.py", line 806, in <module>
    mols = xyz2mol(atoms, xyz_coordinates,
  File "/Users/michalkrompiec/xyz2mol/xyz2mol/xyz2mol.py", line 732, in xyz2mol
    for new_mol in new_mols:
NameError: name 'new_mols' is not defined

Looks like there is a typo in line 725 (introduced by the commit on Oct 2), which should be changed to:
new_mols = AC2mol(mol, AC, atoms, charge,

[nbehrnd]

Possibly related to the observation by @mkrompiec, xyz2mol.py by commit 2021-10-02 (d78ab4d0) does not function in the anticipated way. One that does work however is the earlier commit by Jan H. Hensen (2020-11-26, 08:36, ac47bce, «charge check in AC2mol») easily checked-out.

Actually, Linux Debian 12/bookworm (branch testing) provides all to resolve the dependencies to work with xyz2mol. This includes RDKit; thankfully, the repackaged version provided by DebiChem corresponds to version 2021.09.2 (tracker)).

[jhjensen2]

Sorry for the long delay on this! Typo is now fixed