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Conformer generation should fall back to RDKit ETKDG on Omega failures

Open jchodera opened this issue 6 years ago • 0 comments

We should fall back to the RDKit conformer generator (specifically, ETKDG), the experimental torsion knowledge database) in cases where Omega fails in generating initial conformers for torsion drives and valence computation.

API: https://www.rdkit.org/docs/GettingStartedInPython.html#working-with-3d-molecules

Reference: https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00654

jchodera avatar Jul 17 '19 16:07 jchodera