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 <[email protected]>:
> 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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------------------------------------------------------------------------------
HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
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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