Dear Daniel，
Thank you very much for your help. Anyway, people can do such
work by themselves according to the IUPAC rules.
I hope Openbabel can develop such a module, but I know it is
very difficult.
shen
2011/4/12 dan2097 <dl...@cam.ac.uk>
>
> 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.
>
>
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