On 9/29/11 11:32 PM, green69 wrote: > P.S. Please, do you know if it exist a document where I can found all the > rules followed by openbabel for the SMILES canonization?
We have been planning to write such a paper for quite a while, but it's a lot of work and we haven't found the time. The file "canon.cpp" has a lot of comments that explain some of the rules, and "formats/smilesformat.cpp" has more comments. But it's a pretty poor substitute for a real paper. Craig ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
