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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Preserve reagent ID names in ligands.{csv,sdf} files #94

Open jchodera opened 3 years ago

jchodera commented 3 years ago

The enumerated files we receive from PostEra also include reagent IDs, so we should preserve these as well in the CSV and SDF files we generate for the top ligands.