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
>
>
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