On Fri, May 31, 2013 at 7:53 AM, Yingfeng Wang <[email protected]> wrote:
>
> I think I need to add masses of all atoms for getting the mass of the
> whole fragment. Am I right?
>
It's better to just use the built in functionality:
In [2]: m = Chem.MolFromSmiles('c1ccccc1')
In [3]: from rdkit.Chem import Descriptors
In [4]: Descriptors.MolWt(m)
Out[4]: 78.11399999999999
-greg
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