On Oct 7, 2011, at 11:32 AM, Elliott Rapp wrote: > Geoff, > > Yes it does. I turned residue off (output ignores residue information) but I > noticed that it still numbers the individual atoms (i.e. C2, C3, O2, O3, > instead of just C,C,O,O). Is there any way to turn that off?
These aren't atom numbers. They're atom types -- part of the Mol2 format. It indicates that you have an sp2 carbon, sp3 carbon, sp2 oxygen, etc. If you don't want atom numbers or residues, I'd use a different file format. Best regards, -Geoff ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
