Stuart, The PAINS file is available in the RDKIT Github repository. If that's too complicated deal with at this early stage, try some of the workflows on myexperiment.org:
http://www.myexperiment.org/workflows/1841.html (embedded file) or http://www.myexperiment.org/workflows/4748.html (just in a table) Simon ------------------------------------------------------------------------------ The Command Line: Reinvented for Modern Developers Did the resurgence of CLI tooling catch you by surprise? Reconnect with the command line and become more productive. Learn the new .NET and ASP.NET CLI. Get your free copy! http://sdm.link/telerik _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
