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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 appears to not reduce to H>>X transformation #23

Open KramerChristian opened 4 years ago

KramerChristian commented 4 years ago

The Smallest-transformation-only appears to not reduce single-cut transformations to H>>X transformations. For example, the transformation

[:1]c1ccccc1 >> [:1]c1ccc(F)cc1

is still in the database, although it could be reduced to

[:1][H] >> [:1]F