rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
Other
197 stars 55 forks source link

Stop cutting aliphatic C-Halogen bonds #17

Open KramerChristian opened 4 years ago

KramerChristian commented 4 years ago

Most of the Cut-SMARTS currently cut bonds between aliphatic carbon and Halogens. This may not be desirable, since it leads to CF3 and OCF3 groups being split up. These splits may not be interesting for users.

The idea is to create new cut-SMARTS that do not cut CF, CF2, CF3, OCF3, and generally C[Halogen] bonds.