> I have noticed that some smiles codes give odd results when converted to a > mol2 file. For example when I convert NC(Cc1ccc(cc1)O)C(=O)O > tyrosine_100_0_n_3601_10 to mol2 I get:
The first column is an atom label -- Open Babel recognizes that you supplied a tyrosine residue, so it uses the standard PDB atom labels, and adds the "TYR1" residue label to the mol2 file. The atoms are still clearly oxygens, carbons, etc. as defined by the atom types. Hope that helps, -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
