Hi, I use the following command to protonate molecules from pdb files :
OBMol mol; mol->AddHydrogens(false, true, 7.4); Why is it that every time hydrogens added with different co-ordinates? That is not good for developing, especially for debugging. Is there any way that we can add hydrogens in a consistent way? Am i doing something wrong..? Best, Thanasio -- View this message in context: http://forums.openbabel.org/protonate-molecule-bizzare-behaviour-tp4656196.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
