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The parameters would be pretty simple to add, I'm not convinced that it will perform better than ETKDG though for conformation generation. Might be a nice evaluation paper for someone though :) |
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This paper "Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s" from 2019 motivated a reparametrization of the
MMFF94s
forcefield such that bioactive conformations could be retrieved more often (a proxy for a better forcefield); and it implemented the method in DataWarrior. It would be nice to port those parameters and have them available in the RDKitBeta Was this translation helpful? Give feedback.
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