Dear Greg,
> - Write todos, tutorials, or sample scripts I would jump here, even though I'm quite new to RDKit. Since I'm especially interested in the ML capabilities, I would be willing to expand the ML tutorial you started. e.g. I could provide a literature data set for solubility - huah, not very exciting, but I would see this as a test case. Then, one could add the prediction to a test set and extract the most similar compounds. Cheers, Paul > - Add/Expand/Improve the documentation. > - Add test cases for existing code > - Contribute a new descriptor (in python, java, or C++) > - Contribute a new fingerprint (in python, java, or C++) > - Contribute a new algorithm (in python, java, or C++) > - Contribute a reader/writer for a new molecular file format (probably > needs to be in C++) > - Fix a bug > > Any other ideas or feedback? > > Anything I can do to make some of these easier? > > -greg 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://disclaimer.merck.de to access the German, French, Spanish and Portuguese versions of this disclaimer. ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
