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 <jasinski.adr...@gmail.com> 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 <chernobrov...@gmail.com>:
> 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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