I'm agree to what is said above: calculating molecular similarity basing on SMILES alignment is not a good idea. A so better alternative, already explored by several researcher is the "lingo method", which can accurately calculate molecular similarity with SMILES, but it's not based on an alignment.
If you are interested, please see: http://www.ncbi.nlm.nih.gov/pubmed/15807504 -- View this message in context: http://forums.openbabel.org/Is-there-any-other-way-to-generate-unique-SMILES-tp3898350p4096189.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, 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-novd2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
