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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.
The text was updated successfully, but these errors were encountered:
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.
The text was updated successfully, but these errors were encountered: