Hi Francois, Yes, I would recommend SDF, the V3000 version if possible. The xyz format is problematic because it doesn’t have bonds. There is still a way to kind of work with that together with SMILES or sdf though: https://mattermodeling.stackexchange.com/questions/7234/how-to-input-3d-coordinates-from-xyz-file-and-connectivity-from-smiles-in-rdkit
As for mol2: the RDKit has some support, but only for the corina version of mol2. I would avoid that format if at all possible -greg On Thu, 16 Jun 2022 at 13:58, Francois Berenger <mli...@ligand.eu> wrote: > Hi all, > > I assume it's ".sdf". > > But, do we have good support for ".xyz" also? > > In addition, what about RDKit's support of ".mol2" these days? > > Regards, > F. > > > _______________________________________________ > 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
