Hi Greg,
Is there any way to retrieve the SMILES atom order after generating a
SMILES string, and if not, is this something that could easily be
added (I might try a patch)? This is useful to store additional
information relating to particular atoms in the comment field.
Regards,
Noel
Is there a way to converting IUPAC nomenclature into SMILES, InChI, or
Molfile formats?
I didn't found any clues in RDKit Documentation.
it would be nice if you can add such functionality.
Fast way for that can be using OPSIN library:
https://bitbucket.org/dan2097/opsin/
Hi Adrian,
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On Tue, Jun 11, 2013 at 11:06 AM, Adrian Jasiński
Noel,
On Tue, Jun 11, 2013 at 10:49 AM, Noel O'Boyle baoille...@gmail.com wrote:
Is there any way to retrieve the SMILES atom order after generating a
SMILES string, and if not, is this something that could easily be
added (I might try a patch)? This is useful to store additional
Great. So if I understand you correctly, it is currently accessible from C++.
- Noel
On 11 June 2013 10:26, Greg Landrum greg.land...@gmail.com wrote:
Noel,
On Tue, Jun 11, 2013 at 10:49 AM, Noel O'Boyle baoille...@gmail.com wrote:
Is there any way to retrieve the SMILES atom order after
Yeah, from C++ it's no problem.
just do something like:
std::vectorunsigned int aorder;
romol.getProp(_smilesAtomOutputOrder,aorder);
It'll be available from python (in one form or another) in the next day or
so.
-greg
On Tue, Jun 11, 2013 at 1:58 PM, Noel O'Boyle baoille...@gmail.com
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