if you want the formula as dictionary of counts instead of a string, you
can either parse the string or write a separate calculator.
Andrew Dalke posted one a while ago:
http://sourceforge.net/p/rdkit/mailman/message/21653212/
-greg
On Fri, Jun 13, 2014 at 4:49 AM, Alexey Chernobrovkin <
chernobrov...@gmail.com> wrote:
> 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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>
>
>
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> Find What Matters Most in Your Big Data with HPCC Systems
> Open Source. Fast. Scalable. Simple. Ideal for Dirty Data.
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Find What Matters Most in Your Big Data with HPCC Systems
Open Source. Fast. Scalable. Simple. Ideal for Dirty Data.
Leverages Graph Analysis for Fast Processing & Easy Data Exploration
http://p.sf.net/sfu/hpccsystems
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