-- Dr. Soeren Wacker Centre For Molecular Simulation, BI # 547 The University of Calgary 2500 University Drive (NW) Calgary, Alberta Canada, T2N 1N4
Tel.: ++1 (403) 210 7860 Email: [email protected] ________________________________________ From: Greg Landrum [[email protected]] Sent: Friday, January 30, 2015 11:35 PM To: Soren Wacker Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Molecular descriptors / Fragments Hi Soren, The functions should definitely still be there. In [1]: from rdkit import rdBase In [2]: rdBase.rdkitVersion Out[2]: '2014.09.2' In [3]: from rdkit import Chem In [4]: from rdkit.Chem import Descriptors In [5]: m = Chem.MolFromSmiles('c1ccccc1NCOC') In [6]: Descriptors.fr_Al_COO(m) Out[6]: 0 Is this the same thing you are doing? -greg Yes. Using, iphython and the notebook: INPUT: from rdkit import rdBase print rdBase.rdkitVersion from rdkit import Chem from rdkit.Chem import Descriptors m = Chem.MolFromSmiles('c1ccccc1NCOC') Descriptors.fr_Al_COO(m) OUTPUT: 2014.09.2 --------------------------------------------------------------------------- AttributeError Traceback (most recent call last) <ipython-input-6-737f81fc3bc6> in <module>() 5 from rdkit.Chem import Descriptors 6 m = Chem.MolFromSmiles('c1ccccc1NCOC') ----> 7 Descriptors.fr_Al_COO(m) AttributeError: 'module' object has no attribute 'fr_Al_COO' --------------- strange,hm? Any ideas? import rdkit rdkit.__file__ .../anaconda/pkgs/rdkit-2014.09.2-np19py27_0/lib/python2.7/site-packages/rdkit/__init__.pyc' regards Sören On Fri, Jan 30, 2015 at 11:40 PM, Soren Wacker <[email protected]<mailto:[email protected]>> wrote: Hi, I installed RDKit python -c 'from rdkit import rdBase; print rdBase.rdkitVersion' >2014.09.2 with conda. Before, I used molecular descriptors as explained here: http://www.rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html For example, Descriptors.fr_Al_COO However, in the current release I cannot find these functions anymore. Can anyone point me to a documentation where it is explained what has happened to this functions or which version of RDKit contains it? Thanks Sören ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
