Hi, I’m an OpenBabel newbie so I apologize for this very basic question, but I can’t seem to find the answer in the documentation or the discussion list archives. I’m also not a chemistry expert so that probably doesn’t help.
Does OBIsomorphismMapper consider the atomic numbers of the atoms in a molecule when determining whether or not an isomorphism exists? In other words, should there be an isomorphism between CH4 and CCl4? If by default the atomic numbers are not considered, is there a way to ask OpenBabel to take them into account? I looked through the source code and didn’t see this check happening in isomorphism.cpp, and I wrote some test code that is saying CH4 and CCl4 are isomorphic, but I’m wondering if I’m doing something wrong or this is what the library is intended to do. Thanks! James ------------------------------------------------------------------------------ Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports Are you Audit-Ready for PCI DSS 3.0 Compliance? Download White paper Comply to PCI DSS 3.0 Requirement 10 and 11.5 with EventLog Analyzer http://pubads.g.doubleclick.net/gampad/clk?id=154622311&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
