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RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
De : Greg Landrum <greg.land...@gmail.com>
Envoyé : jeudi 22 septembre 2016 10:22
À : Guillaume GODIN
Cc : RDKit Discuss
Objet : Re: [Rdkit-discuss] rearomatize only b
On Wed, Sep 21, 2016 at 4:31 PM, Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> After testing the code, It works perfectly, thanks!
>
Well, there's at least that. ;-)
> Unfortunatly, I discovered that it's still not compatible with the
> aromaticity method used in the article i
Objet : Re: [Rdkit-discuss] rearomatize only benzene rigns after kekulize +
clearAromaticFlags
Guillaume,
Here's how to read in a molecule and skip aromaticity perception:
In [12]: m = Chem.MolFromSmiles('c1c1-c1cccnc1-c1cc[nH]c1',sanitize=False)
In [13]:
Chem.SanitizeMol(m,sanit
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