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dkoes / pharmit

Open-source online virtual screening tools for large databases
http://pharmit.csb.pitt.edu
Apache License 2.0
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Scoring non-hits #2

Open denizkavi opened 2 months ago

denizkavi commented 2 months ago

I have a library I am running a query against that doesn't produce any hits. Would it be possible to identify a RMSD for each compound in a small library?

dkoes commented 2 months ago

Other tools are more appropriate for that https://www.rdkit.org/docs/source/rdkit.Chem.Pharm3D.Pharmacophore.html