David Schaller
David Schaller
Dear openff team, we are really happy with the openff-toolkit and successfully use it in our KinoML framework. Lately, we used the openff Molecule class in some experiments with multiprocessing...
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## Description This draft PR holds outdated examples that could be used as inspiration for new notebooks.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!!!
It would be great if our CI can provide information about cell execution times when testing the example notebooks. We use the nbval plugin for pytest, which does not support...
In `kinoml.features.core` we implement a few abstract classes. According to python best practices we should include the functionality from the built-in `abc` library. However, this may also complicate testing methods...