Re: [Rdkit-discuss] 3d descriptors generation
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
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
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
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