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Atom map from substructure match flips indices for symmetrical atoms #27
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Turns out it also flips map indices with the newer solution in openforcefield/cmiles#15 Example: Generating molecule from mapped SMILES generates this mapping: Generating molecule from canonical SMILES, then canonicalizing the order and adding map indices as +1 of atom index (the way cmiles generates the mapped SMILES) generates this mapping: @j-wags, this means that the logic I implemented here openforcefield/cmiles#15 fails for this molecule because when the molecule's atom order generated from the mapped SMILES is canonicalized, the map indices are not +1 the atom indices. |
This problem is likely unavoidable, which is why for fragmenter pipelines we always want to generate the molecule with the ordering we want and continue to use that ordering/mapping throughout the remainder of the pipeline. |
This is not a concern because the since the atoms are symmetrical - it is the same molecule. |
This is related to openforcefield/cmiles#15
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