Dear all, I encountered a strange Exception while using classes for generation of SMILES. For a couple of molecules, I get a "Comparison method violates its general contract!" message and I really can understand the meaning!
I'm actually working with CDK 1.4.9, following a slice of code where such Exception is raised: String s_in = "CC(C)(C)C1=CC(=C(OP2OCC3(COP(OC4=CC=C(C=C4C(C)(C)C)C(C)(C)C)OC3)CO2)C=C1)C(C)(C)C"; SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IMolecule m = sp.parseSmiles(s_in); SmilesGenerator sg = new SmilesGenerator(); String s_out = sg.createSMILES(m); System.out.println(s_out); The molecule itself is correctly parsed from the SMILES, and anyway it doesn't seem a "strange" or complex molecule... but then when I try to generate again the SMILES from the molecule, I get that Exception. Does anyone know what's wrong? I make some mistakes or is it a weird behaviour of the SMILES generator? Thanks in advance for the help! Regards Alberto -- Alberto Manganaro Milano Chemometrics and QSAR Research Group Department of Environmental Sciences University of Milano-Bicocca P.zza della Scienza, 1 20126 Milano - Italy http://michem.disat.unimib.it/chm/ ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
