[Open Babel] Conversion molecule name to structure

2011-03-23 Thread Benoit Gauzere
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

Re: [Open Babel] Conversion molecule name to structure

2011-03-23 Thread Igor Filippov [Contr]
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:

Re: [Open Babel] Conversion molecule name to structure

2011-03-23 Thread Noel O'Boyle
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