remove chirality and pseudo-chirality (_S_, _R_, _ANS_, and _ANR_) tags

schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation

BSD 3-Clause "New" or "Revised" License

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remove chirality and pseudo-chirality (_S_, _R_, _ANS_, and _ANR_) tags #46

Closed greglandrum closed 4 years ago

greglandrum commented 4 years ago

This came up during the discussion of rdkit/rdkit#2883

ZontaNicola commented 4 years ago

thanks Greg, this looks good! have you tried generating coordinates for any molecule in the templates file to make sure they work as they should? if so we're good to go and I'll merge this

greglandrum commented 4 years ago

I hadn't tried them and a first quick test showed problems. Hold off a bit before merging so that I can try them out.

greglandrum commented 4 years ago

yeah, I made a bunch of bad assumptions about the format... closing this until I get things fixed and have tested a bit