qiancheng shen wrote: > > Thank you very much!! But all these tools are not suitable for me......Any > other ideas? > I don't believe there any Open Source structure to name tools. Whilst the vocabulary for name to structure and structure to name are the same the actual techniques involved are quite different so producing a structure to name tool would be a significant effort. Are you in academia? If so you can get free academic licenses for either OpenEye's Lexichem or ChemAxon's Structure to Name.
If you have ChemScript with your ChemDraw license you can in principle use that to batch process moderate numbers of structures to names. Geoffrey Hutchison-2 wrote: > > 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. > Which problem is harder depends on what the goal of the project is IMO. Producing a systematic name for a compound whilst far from easy is not extremely difficult. Relatively few nomenclature procedures can describe a vast amount of chemistry unambiguously, if inelegantly. Producing "good" systematic names , however, is far harder considering all the different types of nomenclature that should ideally be applied to different types of chemistry and in different cases. Name to structure for strictly IUPAC names is moderately easy but for the general case of chemical names is somewhat of an unbouded problem due to human variations in nomenclature. Even within IUPAC nomenclature there are a lot of different allowed variations especially if you consider older nomenclature recommendations. Igor Filippov [Contr]-2 wrote: > > 6. CIR.... > what's wrong with CIR? > The CIR can act as a name lookup service but it cannot name a compound which it has never encountered before. Daniel -- View this message in context: http://forums.openbabel.org/Convert-Molecule-Structure-to-IUPAC-tp3424850p3443290.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Forrester Wave Report - Recovery time is now measured in hours and minutes not days. Key insights are discussed in the 2010 Forrester Wave Report as part of an in-depth evaluation of disaster recovery service providers. Forrester found the best-in-class provider in terms of services and vision. Read this report now! http://p.sf.net/sfu/ibm-webcastpromo _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
