Re: [Rdkit-discuss] Number of sp3 atoms

[Jean-Marc N. <jm....@un...>]

Le 31/05/2020 à 16:52, Andrew Dalke a écrit :
> On May 31, 2020, at 15:23, Chris Swain via Rdkit-discuss <rdk...@li...> wrote:
>> I’d like to include the number of sp3 atoms, is there an easy way to do this?
> I don't easily see a function for that. There's rdMolDescriptors.CalcFractionCSP3() which "returns the fraction of C atoms that are SP3 hybridized".
>
> You can do it yourself by looking at the atom's hybridization:
>
>
>>>> mol = Chem.MolFromSmiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
>>>> sum((a.GetHybridization() == Chem.HybridizationType.SP3) for a in mol.GetAtoms())
> 3
>
> Cheers,
>
> 				Andrew
> 				da...@da...
>
>
>
>
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Yes, but

 >>> mol = Chem.MolFromSmiles("O=COC")
 >>> sum((a.GetHybridization() == Chem.HybridizationType.SP3) for a in 
mol.GetAtoms())
1

because the two oxygen atoms are SP2.

Best regards,

Jean-Marc


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