Dear James, that's a wonderful piece of work!
> > I have attached the script (in .py and .pynb formats – it really is > nice working interactively in the iPython notebook!). I have also > attached the modified form of the decision tree data that was used. > I hope these attachments come through ok, but I can’t quite remember > the rules for this… Attachments came through, and the iPython way is amazing! > > Not sure where to go next from here… It would be nice to have the > model in PMML format – but my head started to hurt when trying to > figure this out! Well, maybe I don't get the point, when one trains a new decision tree (using scikit-learn), this model can be stored as pkl file. > Does this help others out with washing functionality, etc? Absolutely! > Is this model too limited in just dealing with monoprotics? I would say "No". > Where next (other than testing with a full test set)? Any plans to move your script to the contrib/ folder? Cheers, Paul 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. ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_sfd2d_oct _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
