On 13/07/17 18:19, Abhik Seal wrote:

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.


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