[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)COCCCC'
m = Chem.MolFromSmiles(smi)

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

print r

Sincerely,
Abhik Seal Ph.D. (Cheminformatics)

[Paul Emsley]

Post by 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)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.

[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.

Post by 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)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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[Abhik Seal]

Thanks Greg and Paul for clarification . Hoping to get the release soon.


Cheers,
Abhik Seal Ph.D. (Cheminformatics)

Post by 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.

Post by 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)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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engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

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engaging tech sites, Slashdot.org! http://sdm.link/slashdot
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https://lists.sourceforge.net/lists/listinfo/rdkit-discuss