schrodinger.application.glide_ws.ml_featurizer module

schrodinger.application.glide_ws.ml_featurizer.convert(data)

Return a serializable representation of some data

schrodinger.application.glide_ws.ml_featurizer.get_bin(exp_dg)

schrodinger.application.glide_ws.ml_featurizer.get_pose_data(pose)

Get both SP and WScore scoring descriptors for ML model.

schrodinger.application.glide_ws.ml_featurizer.get_ml_features(lig, wscore_poses, mmgbsa_poses, complexes, best_pose)

Return a JSON respresentation of the ML feature set for a single ligand.