Commit 60a06708 authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Fix

parent 04898d4f

deepchem/dock/pose_scoring.py

+2 −2
Original line number Diff line number Diff line
@@ -46,7 +46,7 @@ class GridPoseScorer(object): 


  def score(self, protein_file, ligand_file):

    """Returns a score for a protein/ligand pair."""

    features = self.featurizer.featurize_complexes([ligand_file],

    features, _ = self.featurizer.featurize_complexes([ligand_file],

                                                      [protein_file])

    dataset = NumpyDataset(X=features, y=None, w=None, ids=None)

    score = self.model.predict(dataset)

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