Hi guys, I noticed a possible inconsistent default value for one parameter ( nonBondedThresh ) of the "MMFFOptimizeMoleculeConfs" function between Python and C++ versions:
C++: nonBondedThresh = 10.0 (I assume this is the default?) https://www.rdkit.org/docs/cppapi/namespaceRDKit_1_1MMFF.html#a5fa45054929e5d4313341973d7df9e7c Python: defaults to 100.0 https://www.rdkit.org/docs/source/rdkit.Chem.rdForceFieldHelpers.html Can anyone help me with this? Thank you! Leon
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