Rafal,
On Thu, Sep 8, 2016 at 1:38 PM, Rafal Roszak <rmrmg.c...@gmail.com> wrote: > > As far as I know Chem.rdDistGeom.EmbedMultipleConfs function uses set of > experimental (or optimal) values for bond length and angle to constructs 3d > structure. Are there any function to get those optimal values or deviation > from the optimal values for particular conformer? > Quick inspection of RDKit source code suggests that those values comes > from UFF force field so in the worst case I can calculated this by hand. Is > there any easier way to do this? > There's not really an easy way to do this and the information isn't really being used quite the way you think: the distances calculated (there are no angles in distance geometry, only distances) are used to set up distance ranges that are provided to the embedding algorithm. So "deviation from optimal" isn't really an applicable concept. What are you trying to accomplish? There may be a better approach. -greg > > Best regards, > > > Rafal > > ------------------------------------------------------------ > ------------------ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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