Commit b5feed9c authored by marta-sd's avatar marta-sd
Browse files

corrected docstring and removed unused variable in featurize_binding_pocket_ecfp

parent c78bd74b
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+2 −3
Original line number Diff line number Diff line
@@ -271,18 +271,17 @@ def featurize_binding_pocket_ecfp(protein_xyz,
  ----------
  protein_xyz: np.ndarray
    Of shape (N_protein_atoms, 3)
  protein: PDB object (TODO(rbharath): Correct?)
  protein: rdkit.rdchem.Mol
    Contains more metadata.
  ligand_xyz: np.ndarray
    Of shape (N_ligand_atoms, 3)
  ligand: PDB object (TODO(rbharath): Correct?)
  ligand: rdkit.rdchem.Mol
    Contains more metadata
  pairwise_distances: np.ndarray 
    Array of pairwise protein-ligand distances (Angstroms) 
  cutoff: float
    Cutoff distance for contact consideration.
  """
  features_dict = {}

  if pairwise_distances is None:
    pairwise_distances = compute_pairwise_distances(protein_xyz, ligand_xyz)