My first instinct is that you are making a mistake. How are you using the code? There are some Python examples at http://baoilleach.blogspot.co.uk/2010/11/automorphisms-isomorphisms-symmetry.html
- Noel On 27 September 2014 00:36, James Patten <ja...@pattenstudio.com> wrote: > > 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 ------------------------------------------------------------------------------ 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
