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.
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)
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
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.
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