Re: [Rdkit-discuss] Chemical formula

[Adrian J. <jas...@gm...>]

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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