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Structure-informed machine learning for kinase modeling
Noting this version-related issue for future posterity. Not necessarily an issue now but could be in the future: Running anything related to OESpruce in the following manner (as an example):...
## Description Provide a brief description of the PR's purpose here. ## Todos Notable points that this PR has either accomplished or will accomplish. - [ ] TODO 1 ##...
## Description edited read me file to add that the openeye licenses is necessary for the tutorials to work ## Todos Notable points that this PR has either accomplished or...
added that the OpenEye license is necessary for all tutorials to work ## Description Provide a brief description of the PR's purpose here. ## Todos Notable points that this PR...
It may seem useful t include kincore (http://dunbrack.fccc.edu/kincore/) as a data provider and even use that to add the data as metadata for the `Protein` objects.
Updating Biotite to 0.34.0 fixes the issue; mainly relevant for users with existing installs of the kinoml environment.
Using OpenEye code without license leads to dead kernels. It would be great if the example notebooks can also be run without a valid OpenEye license or at least display...
## Description This draft PR holds old structural featurizers in case people are still working with them or as inspiration for new featurizers. ## Old featurizers - OEHybridDockingFeaturizer - OEKLIFSKinaseApoFeaturizer...
## Description This draft PR holds outdated examples that could be used as inspiration for new notebooks. !!!Do not merge!!!
We should add code to our training notebooks to enable us to use CUDA for training if it is available. From the [espaloma example](https://espaloma.wangyq.net/experiments/qm_fitting.html), we could add something like this:...
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Structure-informed machine learning for kinase modeling