Hi,
I'd would like to know if open babel is able to convert a molecule name,
such as butane for example, in the related molecular structure ?
This fonctionnality exists in ChemDraw but I don't find it in the open babel
documentation.
Thanks,
Benoit Gaüzère.
--
Benoît Gaüzere
Benoit,
I don't think OpenBabel supports it out of the box.
There are other free/open solutions - OPSIN from Peter Murray-Rust,
converts IUPAC names into structures, and CIR - converts anything into
anything as long as it's one of 100 million molecules in our database:
Or Avogadro, or Cinfony's webel (both of which use CIR under the hood).
- Noel
On 23 March 2011 15:07, Igor Filippov [Contr] filipp...@mail.nih.gov wrote:
Benoit,
I don't think OpenBabel supports it out of the box.
There are other free/open solutions - OPSIN from Peter Murray-Rust,
converts