Dear Anthony and other smiling colleagues, The next version of our Novartis molecular editor applet (planned to be released sometimes in November) will have built-in SMILES canonizer, so it will create unique SMILES for (nearly) any molecule independent on the way how the molecule was drawn. (The applet is freely available for non-commercial use, if interested contact me directly.) One nice interactive chemical nomenclature tutorial is already available on the web. Prof. Reusch solved the problem with non-unique SMILES by checking all (2 or 3) possibilities. See http://www.cem.msu.edu/~reusch/OrgPage/Questions/MOLEDITOR/strctur1.htm Greetings peter ertl ======================================================== Dr. Peter Ertl Novartis Crop Protection AG Lead Discovery WRO-1060.7.20 CH-4002 Basel, Switzerland tel. (+41)61-6972468 fax. (+41)61-6975541 peter.ertl@cp.novartis.com ======================================================== chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)