Hi Ling, MMFFOptimizeMolecule is a shorthand that does not allow passing a MMFFMolProperties object. Instead, you may follow the approach described in this gist:
https://gistpreview.github.io/?24c2338ce18943da3e878de5585eb83a Cheers, p. On Fri, Oct 16, 2020 at 7:04 AM Ling Chan <lingtrek...@gmail.com> wrote: > 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 >
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