Dear colleagues, I am trying to energy minimize a molecule without the electric term.
I figure that I can use the SetMMFFEleTerm function, as described in http://rdkit.org/docs/source/rdkit.ForceField.rdForceField.html#rdkit.ForceField.rdForceField.MMFFMolProperties.SetMMFFEleTerm which operates on a MMFFMolProperties object, which can be obtained using MMFFGetMoleculeProperties, as described in https://www.rdkit.org/docs/source/rdkit.Chem.rdForceFieldHelpers.html#rdkit.Chem.rdForceFieldHelpers.MMFFGetMoleculeProperties But there is no MMFFSetMoleculeProperties function. So how can I make use of this updated MMFFMolProperties object? I also tried to see if the SetMMFFEleTerm function can act in place, by having Chem.rdForceFieldHelpers.MMFFGetMoleculeProperties(mol).SetMMFFEleTerm(False) prior to AllChem.MMFFOptimizeMolecule(mol) But this does not work. Thanks for your help. Ling Chan
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
