If you copy a molecule it triggers partial charge perception on the
original one. This doesn't seem right.
It's triggered by OBAtom::Duplicate:
_ele = src->GetAtomicNum();
_isotope = src->GetIsotope();
...
_pcharge = src->GetPartialCharge();
There seem to be different partial charges. Those from Gasteiger, and
those set explicitly in an input file. I presume that the code should
really work as follows:
1. If no partial charges have been perceived or are present on the
original molecule, don't do anything.
2. If partial charges have been perceived on the original one, then
copy them over and set PartialChargesPerceived on the new molecule.
(Unless perceived data is not supposed to be copied over)
3. If partial charges have been set explicitly in the original
molecule then copy them over.
Have I got this right?
- Noel
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