incongruent assignment of charges and spin mult

openbabel / openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

http://openbabel.org/

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incongruent assignment of charges and spin mult #1232

Open openbabel-bot opened 11 years ago

openbabel-bot commented 11 years ago

In obabel 2.3.x but also trunk: partial charges are read correctly, e.g. from gamout but then for anions: reported net charge 0, e.g. in smiles molecular multiplicit correct in report atomic multiplicit wrong in e.g. cml, does not agree with molecular multiplicity in report. Bond assignment is affected, see the smile. Fulvio

Reported by: fulviociriaco

Original Ticket: openbabel/bugs/852

openbabel-bot commented 11 years ago

attached report

Original comment by: fulviociriaco

openbabel-bot commented 11 years ago

attached smiles

Original comment by: fulviociriaco

openbabel-bot commented 11 years ago

attached inchi: incorrect charge layer

Original comment by: fulviociriaco