Add pose RMSD as a criterion

docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.

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Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

Currently there is only one criterion option: enrichment_score. Adding pose RMSD has been mentioned by many people as a desirable alternative.

ianscottknight commented 1 year ago

Related: @gregorpatof has developed a custom criterion called functional RMSD (fRMSD).