#h.write(str(H)+","+str(abs(H-float(mol.GetProp('deltaH(c)'+'\n')
> #print H[1]-float(mol.GetProp('deltaH(c)'))
> V.append(H[0])
> return H[1]
>
> #h = open('Molecules_Score.txt','w')
> suppl =
> Chem.SDMolSupplier('/Users/mbp/Downloads
A60+=1
> elif Angle>60 and Angle<=90:
> A90+=1
> elif Angle>90 and Angle<=102:
> A102+=1
> return (A60,A90,A102)
>
>
> the stats are not perfect but in progress.
>
>
>
>
>
>
> BR,
>
&g
...@gmail.com>
Envoyé : mercredi 14 septembre 2016 14:14
À : Guillaume GODIN
Cc : RDKit Discuss
Objet : Re: [Rdkit-discuss] Angstroms Hydrogen bonding
On Wed, Sep 14, 2016 at 4:16 AM, Guillaume GODIN
<guillaume.go...@firmenich.com<mailto:guillaume.go...@firmenich.com>> wrote:
Your solu
+41 (0)79 536 1039
Firmenich SA
RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
De : Greg Landrum <greg.land...@gmail.com>
Envoyé : mercredi 14 septembre 2016 14:14
À : Guillaume GODIN
Cc : RDKit Discuss
Objet : Re: [Rdkit-discuss] Angstroms Hydrog
>
> Guillaume
> --
> *De :* Greg Landrum <greg.land...@gmail.com>
> *Envoyé :* mercredi 14 septembre 2016 12:16
> *À :* Guillaume GODIN
> *Cc :* RDKit Discuss
> *Objet :* Re: [Rdkit-discuss] Angstroms Hydrogen bonding
>
> Hi Guillaume
Hi Guillaume,
Greg's solution is great for intra-molecular H-Bonds. If you want to
achieve inter-molecular ones then it's a bit more complicated. I did such
implementation in my package ODDT [https://github.com/oddt/oddt], which
also uses RDKit. You can find the hbond function in interactions
-100 more then expected).
When it will be done I will share the code with you guys.
BR,
Guillaume
De : Greg Landrum <greg.land...@gmail.com>
Envoyé : mercredi 14 septembre 2016 12:16
À : Guillaume GODIN
Cc : RDKit Discuss
Objet : Re: [Rdkit-discuss] A
Hi Guillaume,
On Tue, Sep 13, 2016 at 10:12 PM, Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> 1 Does 3D coordinates of a conformer is in Angstroms ?
>
> If you read the conformer from a file, for example a mol file, then the 3D
coordinates are in whatever units they were in in that
Dear RDKiters,
I have two question:
1 Does 3D coordinates of a conformer is in Angstroms ?
2 How to enumerate all HBonding to determine the bond length ?
Best regards,
Guillaume
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