Thanks Greg and Paul for clarification . Hoping to get the release soon.
Cheers,
Abhik Seal Ph.D. (Cheminformatics)
On Thu, Jul 13, 2017 at 1:10 PM, Greg Landrum <greg.land...@gmail.com>
wrote:
> 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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>
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