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PatWalters / rd_filters

A script to run structural alerts using the RDKit and ChEMBL
MIT License
125 stars 37 forks source link

SMARTS Parse error for rule 194 #4

Closed pieterhbos closed 5 years ago

pieterhbos commented 5 years ago

The SMARTS pattern for rule 194 in the file alert_collection.csv gives a SMARTS parse error:

[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F]-[N,n]

The pattern is missing a closing bracket. The fixed version looks like this:

[F,Cl,Br,I,$(O(S(=O)(=O)))]-[CH,CH2;!$(C(F)F)]-[N,n]

PatWalters commented 5 years ago

Fixed, thanks!