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.
I realise that fixing this is a very time consuming task, and I don't expect it to be fixed in the near future. Is there another way of comparing two molecules to assess if they are topologically identical? Thanks, Thomas ------------------------------------------------------------------------------ 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
