Hello,
I searched through the source code for MMFFGetMoleculeProperties and found
a few test files. The method MMFFGetMoleculeProperties is part of the
ChemicalForceFields module:
from rdkit.Chem import ChemicalForceFields
....
def testMMFFAngleConstraints(self) :
m = Chem.MolFromMolBlock(self.molB, True, False)
mp = ChemicalForceFields.MMFFGetMoleculeProperties(m)
....
So adapt your code as above and it should work (not tried, but the tests
work).
Best,
Peter
On 5 May 2014 21:26, <[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'
>
> 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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