On Mon, Feb 22, 2010 at 3:51 PM, Thomas G. Kristensen <[email protected]> wrote: > Hi all, > > I'm writing a program that needs to compare molecule structures to > infer if they are topologically identical. So far I have been using > CDKs SmilesGenerator to compare string representations of molecules, > but I've realised that the SMILES strings are not canonical, even > though the API states that they are.
InChI's? Also, can you provide some examples where the SMILES output is not canonical? -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
