Hi, I want to access the coordinate for a group of atoms that I have searched using SMARTS pattern. I store the atom indexes (atomno=atom->GetIdx(); ) in std::vector< std::vector<int> > groups; Now I want to access the coordinate information of atoms in these groups for different conformations. Given that I have internal atom indexes stored in this vector, how can I get back the coordinate information. One way is to loop through all the atoms in the molecule and then match the atom index but I want to know if there is a better of doing this.
Thanks for the suggestions. -- View this message in context: http://forums.openbabel.org/Coordinates-for-atoms-using-their-internal-atom-index-tp4656164.html Sent from the General discussion 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
