Fix stereochemistry preparation pipeline issue

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

6 stars 3 forks source link

Fix stereochemistry preparation pipeline issue #110

Open jchodera opened 3 years ago

jchodera commented 3 years ago

There is currently an issue where the preparation pipeline will sometimes invert the stereochemistry of a chiral center with specified stereochemistry when generating the a microstate associated with the compound.

jchodera commented 3 years ago

This was addressed: 2D structures of compound identities were being stored as SDF files, which introduced ambiguous stereochemistry. Storing them as SMILES eliminated this issue.