Le 17/11/2016 à 20:12, Paolo Tosco a écrit : > Dear Stéphane, > > I'll look into this tonight and let you know. > > Best, > p.
Thanks a lot. To add more input, depending on the input file provide, the rmsd is computed or not ... (change Chem.MolFromPDBFile(sys.argv[1]) for Chem.MolFromMolFile(sys.argv[1])) ./calc_rmsd_simple.py sd_out/carbLactosamineTypeI5.sdf jeu_test.sd sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.669621 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.766064 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.912119 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.120689 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.512118 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 1.899627 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 1.687619 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamineTypeI5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 ./calc_rmsd_simple.py sd_out/carbLactosamine5.sdf jeu_test.sd sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.680751 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.264023 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.127012 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.196644 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.176413 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.578994 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.567569 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 0.592443 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamine 1.295632 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 sd_out/carbLactosamine5.sdf jeu_test.sd carbLactosamineTypeI 0.000000 Very weird ... so this is not only an orientation issue ... Stéphane -- Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein Design In Silico UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France Tél : +33 251 125 636 / Fax : +33 251 125 632 http://www.ufip.univ-nantes.fr/ - http://www.steletch.org ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
