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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Add option to JSON to filter out molecules with SMARTS matches #86

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Sometimes, as in the case of Sprint 4 (Ugis), we notice that there are some compounds that were generated that would not be robustly synthesizable or contain problematic moieties. We should be able to add a set of SMARTS filters to the JSON file to skip display of those molecules in the dashboard (though we should still include them in the complete analysis).

This could be in metadata as

"hide_molecules_with_smarts_pattern" : [
   "N(C(=O))(C(=O))(CC(=O))"
]

which would hide any molecules that match the listed (optional) SMARTS pattern(s).