Re: [Rdkit-discuss] Chemical formula

[Alexey C. <che...@gm...>]

Thanks, Adrian.

Won’t I reinvent the wheel if I’ll parse the formula to get a dict (element->count)?

On Jun 13, 2014, at 10:43 , Adrian Jasiński <jas...@gm...> wrote:

> http://www.rdkit.org/Python_Docs/rdkit.Chem.rdMolDescriptors-module.html#CalcMolFormula
> 
>         from rdkit.Chem.rdMolDescriptors import CalcMolFormula
>         formula = CalcMolFormula(Chem.MolFromSmiles("CCCOC"))
> 
> pozdrawiam
> Adrian
> 
> 
> 2014-06-13 10:20 GMT+02:00 Alexey Chernobrovkin <che...@gm...>:
> Hi all,
> 
> Sorry for stupid question… But what is the simplest way to get chemical formula of a molecule using rdkit?
> 
> Cheers,
> Alex
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