BMS "contains_metal" filter hits aromatic sulfurs

PatWalters / rd_filters

A script to run structural alerts using the RDKit and ChEMBL

MIT License

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BMS "contains_metal" filter hits aromatic sulfurs #8

Closed MikeBowerReverie closed 4 years ago

MikeBowerReverie commented 4 years ago

because of $([as]). this seems to be interpreted as an environment of any aromatic atom next to an aromatic sulfur. Possibly use atomic number for arsenic?

leelasd commented 4 years ago

I think this could be resolved by going from [as] to [As] [as] could is probably finding aromatic sulphur atoms.

PatWalters commented 4 years ago

Made a change to the smarts so that [Se],[se] is replaced by [#34] and [As],[as] is replaced by [#33]