Dear RDKit Community, I'm trying to calculate the number of equivalent/nonequivalent neighbor heteroatoms for each atom i of molecule m.
For examples, the third carbon atom of molecule CC(OH)*C*C has two nonequivalent neighbors: one carbon atom connected to OH and CH3 and another carbon atom that is connected only to H. In the case of molecule CC(OH)*C*(C)C the third carbon atom has two equivalent neighbor heteroatoms (methyl groups) and another neighbor distinct from these two -- atom connected to OH and CH3. I'm going to loop over all neighbors with Atom.GetNeighbors() function getting the bonds and atom symbols. However it seems to be not the most efficient way to calculate this number. Could anyone please point me in the right direction? Any help would be much appreciated. Kind regards, Axel.
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