Add core RMSD based on SMARTS match for scaffold and reference structure

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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Add core RMSD based on SMARTS match for scaffold and reference structure #6

Open mcwitt opened 4 years ago

mcwitt commented 4 years ago

https://github.com/choderalab/covid-moonshot-infra/issues/1#issuecomment-675144766

hannahbrucemacdonald commented 4 years ago

I'll have a go at this today!

jchodera commented 4 years ago

This will require us to first specify the reference fragment structure for each transformation as well as either a common SMARTS match (for either the ligand set or the whole set of transformations) or the common core atom indices.