Hi Adrian,
Before starting answering your question, a request: please remember that
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On Tue, Jun 11, 2013 at 11:06 AM, Adrian Jasiński <[email protected]
> wrote:
> Is there a way to converting IUPAC nomenclature into SMILES, InChI, or
> Molfile formats?
> I didn't found any clues in RDKit Documentation.
>
There is not currently any type of name to structure conversion.
> it would be nice if you can add such functionality.
> Fast way for that can be using OPSIN library:
>
> https://bitbucket.org/dan2097/opsin/
>
> http://opsin.ch.cam.ac.uk/
>
Opsin is great (it's used in the RDKit knime nodes), but because it is
implemented in Java it cannot be integrated with the core of the RDKit
(which is written in C++). There are ways to call out to java functionality
from within python, which would allow a loose integration, but I have no
experience with this.
-greg
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