Hi, I created two identical molecules by calling addAtoms and addBonds in the same order with the same arguments and then I generated coordinates using a StructureDiagramGenerator. Looking with Jmol at the molecules in the corresponding SD file, it appeared that the graphs were different. Repeting the whole process, I sometimes get the same graphs, but sometimes different ones. The molecule is camphor. I am usign CDK-1.2.5.
Is there a non-deterministic part in the SDG algorithm? Is there a way to purposely get different graphs for the same molecule, thus allowing the user to choose the best looking one? Jean-Marc Nuzillard www.univ-reims.fr/LSD ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
