The substruct_match method in rdkit seems to be returning a vec of random indices.
The expected behavior is that substruct_match should return a vec where each entry denotes a matched atom pair (i.e. one atom from the first compound, and the matching atom from the second compound). However, the numbers being returned by substruct_match are large and random such that they can't possibly be denoting atom indices. Perhaps a pointer is getting misdirected somewhere?
This is a bit critical as we need this method to compare mols and smarts and ultimately standardize compounds.
The
substruct_matchmethod inrdkitseems to be returning a vec of random indices.The expected behavior is that
substruct_matchshould return a vec where each entry denotes a matched atom pair (i.e. one atom from the first compound, and the matching atom from the second compound). However, the numbers being returned bysubstruct_matchare large and random such that they can't possibly be denoting atom indices. Perhaps a pointer is getting misdirected somewhere?This is a bit critical as we need this method to compare mols and smarts and ultimately standardize compounds.