> Putting together a Open Reaction Database is probably a really > good idea, however - although closely related, of course - for retro- > synthesis analysis you might alternatively put together a collection > of SMARTS and SMIRKS patterns
Ideally, such a reaction database would be in SMIRKS. (IIRC, SMIRKS is a superset of reaction SMARTS, so you wouldn't need "SMARTS" per-se -- they're already part of the SMIRKS.) While it's fairly easy to generate reaction SMILES (e.g., using Open Babel) for specific reactions, generating the SMIRKS would be a bit harder. This is one reason I've been pushing for OSRA and ChemDraw files, since academic instructors could probably be talked into giving up lecture notes with general reaction schemes. I think there would be *lots* of interesting applications. It looks like Abe has made a database from the patent literature, but I don't know if it's yet available in file form: http://nar.oxfordjournals.org/content/40/D1/D428 http://dcv.uhnres.utoronto.ca/SCRIPDB/search/ Cheers, -Geoff ------------------------------------------------------------------------------ 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/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
