On 9/8/10 9:32 AM, Douglas Houston wrote: > I realise I could potentially use SMILES as input but this doesn't > work in some cases, e.g. 'C1=CC=CC=C1' is a benzene ring in SMILES > format but according to the following link will not match benzene if > it's used as a SMARTS string. > > http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html
If you canonicalize a SMILES (babel ... -o can), it usually works correctly as a SMARTS. That's one of the features of the canonical algorithm. In the case you cite, it would convert to "c1ccccc1", which is the SMARTS that you want. Craig ------------------------------------------------------------------------------ This SF.net Dev2Dev email is sponsored by: Show off your parallel programming skills. Enter the Intel(R) Threading Challenge 2010. http://p.sf.net/sfu/intel-thread-sfd _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
