To further elaborate on this: the new 3D descriptors are currently
available in github and will be in the next release, but they aren't in the
2017.03 release.
On Thu, Jul 13, 2017 at 7:43 PM, Paul Emsley <pems...@mrc-lmb.cam.ac.uk>
wrote:
> On 13/07/17 18:19, Abhik Seal wrote:
>
> Hello
>
> I am trying to generate 3d descriptors like RDF/MORSE using with
> 2017.03.01 release of rdkit and i am getting an error like module' object
> has no attribute 'CalcRDF' . I have Eigen3 installed as well. Any point
> outs what can be the issue ?
>
> Here is the code
>
>
> from rdkit import Chem
> from rdkit import rdBase
> from rdkit import RDConfig
> import os
>
> from rdkit.Chem import rdMolDescriptors as rdMD
>
> smi = 'CCC(C)COCCCC'
> m = Chem.MolFromSmiles(smi)
>
> r= rdMD.CalcRDF(m)+rdMD.CalcMORSE(m)
>
>
> That version of RDKit does not have CalcRDF as an attribute of
> rdMolDescriptors.
>
> Paul.
>
>
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