On Jul 23, 2012, at 9:32 AM, Greg Landrum wrote: > I'm not aware of anything. The RDKit has many of the pieces necessary > to start to build such a system, but a library of reactions to use in > the retrosynthesis is missing. As I commented on your feature request
Indeed, several people have approached me (through Open Babel) with a similar request. As Greg said, there is no existing open database of reactions. I've tried to catalyze the issue by asking Igor Filippov (of OSRA) to do reaction recognition (now in beta) and we've added reaction support for ChemDraw CDX files. This would help people compile such a reaction database from existing files and papers. I also know that Abe Heifets at Toronto has been working on the code side of things, but he currently uses a commercial reaction database: http://www.cs.toronto.edu/~aheifets/ChemicalPlanning/ In short -- it's a key problem, but hopefully can be solved through a bit of common work. -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
