Add support for using other docking methods #35
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Description
This adds instructions and scripts to allow use of docking methods other than GNINA.
Featurization now can look at any molecular property saved to a
SDFfile to save as a score, provided asnewscoreduring the featurization step.Adds:
USING-NEW-DOCKING-METHODS.mdwhich enumerates the procedure for using Open-ComBind with a new scoring functionopen_combind/stats_data/features_to_stats.pyto calculate the similarity statistics for a set of docked poses (with ground truths)open_combind/stats_data/docked_to_alpha.pyto calculate the value of ``alpha'' for a set of docked poses (with ground truths)Todos
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