Dear RDKIT users! I am dealing with the analysis of the results of the docking poses calculated via VINA and saved into the multi-model pdb. I need to find a possibility to compare each docking pose with the pose in the X-ray structure (which has similar but not the identical ligand!) in order to find automatically the model (= docking solution) with the positions of the ligand similar to the X-ray structure?
Assuming that the both pdbs (docking poses, and X-ray structure) have been superimposed (based on the protein atoms) how could I automatically find the model (in the ensemble of 100 docking solutions) where the ligand may resemble the X-ray pose (e.g. taking a part of the ligand shared between the both structures as the reference for comparison) ? I would be grateful for any suggestions With kind regards, Enrico _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
