Re: [Rdkit-discuss] Avalon test failing(?)

2014-12-10 Thread James Davidson
Hi Greg, > The new version of the test code is targeting the 1.2 avalon toolkit > version. > Here's the commit that did that. > https://github.com/rdkit/rdkit/commit/42dab414ee6fbe5489078e5e52046608bbf785cb > > As an FYI, to make these tests pass on windows, you need to edit the code > to f

Re: [Rdkit-discuss] Avalon test failing(?)

2014-12-10 Thread Greg Landrum
Hi James, The new version of the test code is targeting the 1.2 avalon toolkit version. Here's the commit that did that. https://github.com/rdkit/rdkit/commit/42dab414ee6fbe5489078e5e52046608bbf785cb As an FYI, to make these tests pass on windows, you need to edit the code to fix a bug: you need

[Rdkit-discuss] Avalon test failing(?)

2014-12-10 Thread James Davidson
Hi Greg, I wondered if you (or anyone else) have been seeing any issues with win64 build of the RDKit - with Avalon toolkit support - recently? Yesterday I updated my local SVN copy of RDKit (to rev4274) and rebuilt. Everything seemed to go ok, but the testAvalonLib1 test is now failing (the p

Re: [Rdkit-discuss] Chopping and recombining molecules

2014-12-10 Thread Campbell J.E.
HI Greg, Ideally I’d like the output to be one ring cleaved from the molecule, which then can be attached to another similar molecule. Nicks code yesterday allowed me to cleave a ring pretty easily, just have to reattach it now. Example output would be like this: n1ccc2nc3cc4cc5ccncc5cc4nc3nc2