By the way, Greg, is there any difference between module
rdForceFieldHelpers and module ChemicalForceFields? Is it that
ChemicalForceFields will gradually replace rdForceFieldHelpers?
Or is it that ultimately we only need "AllChem"?
Thank you for your reply in advance.
Ling
________________________________
From: Greg Landrum <[email protected]>
To: [email protected]
Cc: "[email protected]" <[email protected]>
Sent: Monday, May 5, 2014 8:36 PM
Subject: Re: [Rdkit-discuss] MMFFGetMoleculeProperties()
Hi Ani,
On Mon, May 5, 2014 at 3:26 PM, <[email protected]> wrote:
Hi to all list's members!
>
>I want to use the method MMFFGetMoleculeProperties()( here a link to docu
>http://www.rdkit.org/Python_Docs/rdkit.Chem.rdForceFieldHelpers-module.html#MMFFGetMoleculeProperties).
>
>Here my very simple rdkit code:
>from rdkit import Chem
>from rdkit.Chem import AllChem
>from sys import argv
>
>suppl = Chem.SDMolSupplier(somepath)
>
>for mol in suppl:
> mp = AllChem.MMFFGetMoleculeProperties(mol)
>
>I always receive the following error:
>Traceback (most recent call last):
> File "forcefield.py", line 8, in <module>
> mp = AllChem.MMFFGetMoleculeProperties(mol)
>AttributeError: 'module' object has no attribute 'MMFFGetMoleculeProperties'
>
>
MMFFGetMoleculeProperties() has been part of the AllChem module since the
2012.09.1 release. Which version of the RDKit are you using?
-greg
I have tried to import another modules like ChemicalForceFields and with
>calling the same line
>mp=ChemicalForceFields.MMFFGetMoleculeProperties(mol)
>I got the same error.
>
>What is wrong about my code?
>
>Thank you all in advance!
>
>Bests,
>Ani
>
>
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