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Stop cutting aliphatic C-Halogen bonds

Open KramerChristian opened this issue 6 years ago • 0 comments

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.

KramerChristian avatar Sep 27 '19 09:09 KramerChristian