search

rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
Other
214 stars 58 forks source link

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