Stop cutting aliphatic C-Halogen bonds #64

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opened 2025-10-14 17:04:33 -06:00 by navan · 0 comments

navan commented

2025-10-14 17:04:33 -06:00

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Originally created by @KramerChristian on 9/27/2019

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.

*Originally created by @KramerChristian on 9/27/2019* 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.