Hi Illimar, You may use Point3D.Distance:
conf_a.GetAtomPosition(i).Distance(conf_b.GetAtomPosition(j)) Cheers, p. > On 16 Aug 2019, at 16:01, Illimar Hugo Rekand <illimar.rek...@uib.no> wrote: > > Hello everyone, > > > I see that GetBondDistance() is a useful tool for calculating the distances > between atoms, whether bonded or nonbonded. However, I am unsure on how to > implement this function to calculate distances between atoms in different > molecule, as the functions requires a conformer as an argument. > > > Would I need to generate a conformer containing both molecules in order to > use this function for calculating the intermolecular atom distances? > > > Illimar Rekand > Ph.D. candidate, > Brenk-lab, Haug-lab > Department of Biomedicine > Department of Chemistry > University of Bergen > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
