Re: [Rdkit-discuss] 3d descriptors generation

[Abhik Seal]

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 
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 
> 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)CO'
>> 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.
>>
>>
>> 
>> --
>> Check out the vibrant tech community on one of the world's most
>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
>> ___
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
>>
>
> 
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Re: [Rdkit-discuss] 3d descriptors generation

[Greg Landrum]

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 
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)CO'
> 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.
>
>
> 
> --
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> ___
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Re: [Rdkit-discuss] 3d descriptors generation

[Paul Emsley]

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)CO'
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.

--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

[Rdkit-discuss] 3d descriptors generation

[Abhik Seal]

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)CO'
m = Chem.MolFromSmiles(smi)

r= rdMD.CalcRDF(m)+rdMD.CalcMORSE(m)

print r

Sincerely,
Abhik Seal  Ph.D. (Cheminformatics)
--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss