On Apr 4, 2011, at 4:31 AM, qiancheng shen wrote: > Thank you very much!! But all these tools are not suitable for me......Any > other ideas?
You also asked on CCL.net and several people also pointed you to the NIH Chemical Resolver. Noel's link pointed out that Cinfony and Webel can provide you with a Python solution to query the Resolver and get a name. It won't work for all molecules, only the 16 million or so in PubChem. Put frankly, I dont expect this be solved in the open source space in the near term, unless the NIH or other government organization sponsors it. It's tedious, difficult work to code an IUPAC naming system. It has lots of tricky corner cases (even the commercial ones have problems). People are willing to pay money for such a solution, so there's a clear capitalist incentive to write something like Lexichem, sell it, and be financially rewarded for the work. Name to structure has a clear benefit for OPSIN and is technically an easier problem: parse the chemical name into determining structure. There may be many names for one structure, but that's not a big deal. OPSIN was also used to solve an obvious problem -- machine parsing journal articles for data mining. Structure to name has been requested for Open Babel, basically forever, but IMHO it's out of the scope of the project. Cheers, -Geoff ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
