Thank you for your answer, Paolo. I figure out what to do. For further reference, I was trying to optimize a molecule containing dummy atoms. Although rdkit.Chem.rdForceFieldHelpers.UFFGetMoleculeForceField complains about the dummy atoms with "UFFTYPER: Unrecognized atom type: *_" messages, but I still can call UFFAddDistanceConstraint, UFFAddAngleConstraint, etc, using these atoms indices. This way I could optimize the molecule the way I needed.
Thank you very much Sincerely, Luan Carvalho Martins luancarvalhomart...@gmail.com On Wed, Oct 16, 2019 at 1:08 PM Paolo Tosco <paolo.tosco.m...@gmail.com> wrote: > Hi Luan, > > as mentioned in the e-mail thread that you have found, it is not currently > possible to change atom type definitions from Python. > > Could you give me a few more details regarding your use case? What are you > trying to achieve? Feel free to reply to me off-list. > > Thanks, cheers > p. > > On 10/16/19 20:18, Luan Carvalho Martins wrote: > > Dear all, > > Some years ago, in this list, there was a discussion regarding the > possibility of explicitly setting the atom type of an atom in MMFF or UFF > (thread: https://sourceforge.net/p/rdkit/mailman/message/31600590/). It > is not clear if this functionality made to the code. Does anyone know if it > did? Is there and alternative way to enforce an atom type to UFF/MMFF? Eg: > by setting with atom names/atomic numbers? > > Thank you very much. > > Sincerely, > Luan Carvalho Martins > luancarvalhomart...@gmail.com > > > > > _______________________________________________ > Rdkit-discuss mailing > listRdkit-discuss@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > >
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