Implement as a wrapper around dockM8, first iteration with random compound selection, then run dockM8 workflow.
Scores should be standardized according to the 1st and 99th percentile (or choosable threshold) to ensure consistency across the chemical space of the dataset.
Implement --mode in dockm8.py to handle the active learning mode.
Implement one or several of the available active-learning libraries for docking score prediction
Implement as a wrapper around dockM8, first iteration with random compound selection, then run dockM8 workflow.
Scores should be standardized according to the 1st and 99th percentile (or choosable threshold) to ensure consistency across the chemical space of the dataset.
Implement --mode in dockm8.py to handle the active learning mode.