Dear RDKit communauty, I would like to compute the raw RMSD matrix (without alignment) between docking poses of the same ligand from a SDF.
However, upon reading the SDF with a SDMolSupplier, poses are stored into different Molecule objects, each one with one conformer only, whereas the functions AllChem.GetConformerRMSMatrix seems to be working with conformations from the same Molecule object. I also looked at the function AllChem.GetBestRMS, which can use different Molecule objects as input, but I couldn't find any option to prevent the alignment. What am I missing? Any hint would be much appreciated! Best, Jose Manuel ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
