>From page 35 of the pdf docs for 2.3.1, it has: ===== The parameter of the -s option in these examples is actually SMARTS, which allows a richer matching specification, if required. It does mean that the aromaticity of atoms and bonds is significant; use [#6] rather than C to match both aliphatic and aromatic carbon.
The -s option’s parameter can also be a file name with an extension. The file must contain a molecule, which means only substructure matching is possible (rather than full SMARTS). The matching is also slightly more relaxed with respect to aromaticity. ====== Is there some way to get this treatment as SMILES rather than SMARTS (like the more relaxed aromaticity) without having to create temporary files? Thanks, Jeff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss