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- attempt to use rdkit, then fall back to (more reliable) open babel - add checks for preserved connectivity
This was referenced Jun 26, 2026
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Taking advantage of the more robust RDKit mol object builder from PR #36 , I clean up the generation of INCHI keys (
yarp/yarpecule/yarpecule.py->self.get_inchi()) and attempt to make a quick fix for issue #31Overview of changes:
helper/read_pkl.pyscript (pretty sure I broke this in PR Pre-enum filter: product blinders #29 )yarp/util/folderquick_geom_opt()function inyarp/reaction/generate_rxns.pyto first attempt to form the product geometry using RDKit, then fall back to Open Babel if RDKit changes the connectivity of the product. If neither RDKit nor Open Babel can form a valid product with UFF, we throw the reaction out (verbose messages should trigger)