> Hi Paul, > > On Mon, Nov 12, 2012 at 8:50 AM, <[email protected]> wrote: > > > > > > In [7]: m = Chem.MolFromSmiles('c1ccccc1OC') > > ds = calc.CalcDescriptors(m) > > len(ds) > > > > Out[7]: 93 > > > > In [8]: print rdBase.rdkitVersion > > 2012.09.1beta > > > > > > Now you see that we are still using the Q3 beta :) > > > > Only solution: Upgrading to the stable version? Or is there a workaround > > available in conjunction with the Q3 beta? > > Strange. I'm not sure what's going on, but Niko has been able to > reproduce the behavior, so we ought to be able to figure something > out. We'lll look into it. >
The problem was caused by a wrong RDBase setting. If you run into the same issue, try the following " from rdkit import RDConfig print RDConfig.RDDataDir " In the RDDataDir, the file "FragmentDescriptors.csv" should be found. If this is not the case, no fragment descriptors will be calculated. Paul P.S.: Thanks to Greg for our offline conversation that help to solve this issue! This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not guarantee that this message is free of viruses and does not accept liability for any damages caused by any virus transmitted therewith. Click http://www.merckgroup.com/disclaimer to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ Monitor your physical, virtual and cloud infrastructure from a single web console. Get in-depth insight into apps, servers, databases, vmware, SAP, cloud infrastructure, etc. Download 30-day Free Trial. Pricing starts from $795 for 25 servers or applications! http://p.sf.net/sfu/zoho_dev2dev_nov _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
