Noel O'Boyle wrote: > Actually just thought of a way to create canonical SMARTS string. > Craig, do you have code for generating all possible SMILES strings for > a particular molecule? If so, then I could do this for each fragment, > do string replacement to create the corresponding SMARTS, and pick the > 'canonical SMARTS' with the lowest alphabetical order.
"All possible SMILES strings" is a virtually uncountable number for any moderately large molecule, so nobody has ever generated an algorithm for that (that I know of). It would only work for fairly small fragments, one or two rings, or fragments with low branching. Craig ------------------------------------------------------------------------------ This SF.Net email is sponsored by the Verizon Developer Community Take advantage of Verizon's best-in-class app development support A streamlined, 14 day to market process makes app distribution fast and easy Join now and get one step closer to millions of Verizon customers http://p.sf.net/sfu/verizon-dev2dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
