Hi Cedric,
On Wed, May 5, 2010 at 11:42 AM, Cedric MORETTI
<[email protected]> wrote:
> Hello all,
>
> I calculate a descriptor with RDKIT and in the manual in chapter 14, there
> are a list of descriptor… It’s writing Partial Charges…
>
> But when I am looking my data I didn’t fond.
>
> I have this descriptor ( I remove the fragments descriptor)
Atomic partial charges are computed as an atomic property, not a descriptor:
>>> from rdkit.Chem import AllChem
>>> m = AllChem.MolFromSmiles('Oc1ccncc1')
>>> AllChem.ComputeGasteigerCharges(m)
>>> m.GetAtomWithIdx(0).GetProp('_GasteigerCharge')
'-0.5078495316154672'
help(AllChem.ComputeGasteigerCharges) provides relevant information
and there's extra info here:
http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit
Best Regards,
-greg
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