Dear Geun,

currently the resonance structure enumerator does not take into account radical 
species. I hope I can find the time to take into account radical species as 
well in the near future.

Cheers,
p.

> On 19 Aug 2016, at 10:06, Geun Ho Gu <googh...@hotmail.com> wrote:
> 
> Hello RDkitters, 
> 
> 
> I'm a user interested in the more of the catalytic side of the chemistry 
> involving radical chemistry. I found a couple deficiency in RDkit 
> functionality regarding this. 
> 
> 
> 1. rdqueries module in python wrapper lacks a query for number of radical 
> electrons.
> 
> I can work around this if I know the atomic number of the species and use the 
> default valence with total valence queries, but it's not possible for atom 
> query where atomic number is not well-defined.
> 
> 
> 2. ResonanceMolSupplier module in python wrapper does not enumerate the 
> radical resonance structure. For example,
> 
>  
> 
> mol = Chem.MolFromSmiles('[CH2]C=CC')
> 
> resmols = ResonanceMolSupplier(mol)
> 
> for resmol in resmols:
> 
>     print Chem.MolToSmiles(resmol)
> 
> 
> should produce two molecules: [CH2]C=CC and C=C[CH]C. But only produce the 
> original molecule.
> 
> It seems that the enumerator only looks at the resonance structure of charged 
> species, because when I do the same procedure with charged species, (i.e. 
> replace the smiles of the code above to [CH2+]C=CC), it produces [CH2+]C=CC 
> and C=C[CH+]C just fine.
> 
> 
> 
> I apologize for not working on these issues myself. I'm not very familiar 
> with C++, and do not have much time in my hand.. 
> 
> 
> 
> Thank you very much,
> 
> Geun Ho Gu
> 
> 
> ------------------------------------------------------------------------------
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------------
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to