Re: [Rdkit-discuss] atom coordinates

[Michal K. <mic...@gm...>]

Thanks a lot!
Michal

On 8 November 2013 12:40, Paolo Tosco <pao...@un...> wrote:
> Hi Michal,
>
> I think this Python snippet should do what you need:
>
> from rdkit import Chem
> from rdkit.Chem import AllChem
>
> sdf = 'benzene.sdf'
> supplier = Chem.SDMolSupplier(sdf, True, False)
> mol = supplier[0]
> for i in range(0, mol.GetNumAtoms()):
>   pos = mol.GetConformer().GetAtomPosition(i)
>   print '{0:12.4f}{1:12.4f}{2:12.4f}'.format(pos.x, pos.y, pos.z)
>
>
> Cheers,
> p.
>
>
> On 11/08/2013 01:01 PM, Michal Krompiec wrote:
>>
>> Hello,
>> In the Python API, is it possible to read the 3D coordinates of an
>> atom (from a Mol object created from an SDF file with 3D coords)?
>> Thanks,
>> Michal
>>
>>
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>
>
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