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LigFlow/ScoreFlow search for ChemBase parametrized molecules

Open diegoenry opened this issue 5 years ago • 3 comments

LigFlow/ScoreFlow should first search for a compound in ChemBase for parameters instead of recomputing all over again.

This is especially important for am1-bcc and even more for RESP which take a lot of time.

Another highlight here if to prevent recomputing the same parameters for the SAME molecule, in case a user wants to MMGBSA rescore multiple docking conformations.

diegoenry avatar Jul 11 '18 13:07 diegoenry