Esempio n. 1
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  def compute_input_vector_from_files(
      self, ligand_pdb_filename, receptor_pdb_filename, line_header):
    """Computes feature vector for ligand-receptor pair.

    Parameters
    ----------
    ligand_pdb_filename: string
      path to ligand's pdb file.
    receptor_pdb_filename: string
      path to receptor pdb file.
    line_header: string
      line separator in PDB files
    """
    # Load receptor and ligand from file.
    receptor = PDB()
    receptor.load_from_files(receptor_pdb_filename, line_header)
    receptor.assign_secondary_structure()
    ligand = PDB()
    ligand.load_from_files(ligand_pdb_filename, line_header)
    self.compute_input_vector(ligand, receptor)