0df22e3fe5dce5c4cb12d855e69a87632ee553ea,deepchem/dock/pose_scoring.py,PoseScorer,score,#PoseScorer#Any#Any#,37

Before Change

    Returns a score for a protein/ligand pair.
    features = self.featurizer.featurize_complexes([ligand_file], [protein_file])
    dataset = NumpyDataset(X=features, y=None, w=None, ids=None)
    score = self.model.predict(dataset)
    return score

After Change

  def score(self, protein_file, ligand_file):
    Returns a score for a protein/ligand pair.
    raise NotImplementedError

class GridPoseScorer(object):

  def __init__(self, model, feat="grid"):

Instances