Hi, I'm a little bit puzzled by the behavior of the following code: ---------------------------- import pybel ob = pybel.ob smi = 'c1ccccc1' mol = pybel.readstring('smi', smi).OBMol print "RESIDUES FOUND:", len([ x for x in ob.OBResidueIter(mol)]) mol.GetAtom(1).GetResidue() print "RESIDUES FOUND:", len([ x for x in ob.OBResidueIter(mol)]) print mol.GetResidue(0).GetName() ---------------------------- On v2.3.1 the output is: RESIDUES FOUND: 0 RESIDUES FOUND: 1 LIG
Basically, the OBMol has no residues before OBAtom.GetAtom() gets called, then one is created (and named "LIG"). It seems like a bug to me, but I want to be sure I'm not missing anything before reporting it... Thanks, S -- Stefano Forli, PhD Staff Scientist Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112F The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: +1 (858)784-2055 fax: +1 (858)784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ------------------------------------------------------------------------------ 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