Re: [Rdkit-discuss] Molecular dis / similarity using fingerprints

2015-05-26 Thread JP
On 25 May 2015 at 22:23, Tim Dudgeon tdudgeon...@gmail.com wrote: Maybe a clustering approach may work? Something like sphere exclusion clustering with counting the number of clusters at 0.9 - 0.8 similarity)? With 30K structures it sounds computationally tractable? Thanks Tim for this idea.

Re: [Rdkit-discuss] Molecular dis / similarity using fingerprints

2015-05-26 Thread George Papadatos
Hi JP, Aha, so you're looking for a threshold that will exhibit the optimal balance between the false positives and false negatives in the *biological* *activity* space. This threshold varies depending on the fingerprint and the dataset of course. See here for some generalised insights: (1)

[Rdkit-discuss] Test #91 failing for RDkit 2015_03_1

2015-05-26 Thread Michał Nowotka
Hi, We are trying to compile latest (2015_03_1) RDKit version on myChEMBL VMs. Unfortunately when running tests, the last one fails: - 91/91 Test #91: pythonTestDirChem ***Failed 36.43 sec 99% tests passed, 1 tests

Re: [Rdkit-discuss] Test #91 failing for RDkit 2015_03_1

2015-05-26 Thread Michał Nowotka
Sorry, for the hassle, this has now been fixed. After running 'ctest -R pythonTestDirChem -V' I've noticed that Pillow/PIL is missing. On Tue, May 26, 2015 at 4:51 PM, Michał Nowotka mmm...@gmail.com wrote: Hi, We are trying to compile latest (2015_03_1) RDKit version on myChEMBL VMs.