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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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Smallest-transformation-only does not reduce all double cuts to single cuts #22

Open KramerChristian opened 4 years ago

KramerChristian commented 4 years ago

With the current implementation of smallest-transformation only, some reducible double-cut transformations are still present in the database. For example, this transformation

[:1]C(F)[:2] >> [:1]C(Cl)[:2]

can be reduced to that transformation

[:1]F >> [:1]Cl