08d22e45f5a0090a665316f37839bf5d8b729ab0,deepchem/featurizers/nnscore.py,NNScoreComplexFeaturizer,_featurize_complex,#NNScoreComplexFeaturizer#Any#Any#,719

Before Change

    ////// OPEN TEMPDIR
    tempdir = tempfile.mkdtemp()

    mol_pdb_file = os.path.join(tempdir, "mol.pdb")
    with open(mol_pdb_file, "w") as mol_f:
      mol_f.writelines(mol_pdb)
    protein_pdb_file = os.path.join(tempdir, "protein.pdb")
    with open(protein_pdb_file, "w") as protein_f:

After Change

        mol_pdbqt_file.name)

    protein_hyd_file = tempfile.NamedTemporaryFile(suffix="pdb")
    protein_pdbqt_file = tempfile.NamedTemporaryFile(suffix="pdbqt")
    hydrogenate_and_compute_partial_charges(
        protein_pdb_file.name, "pdb", protein_hyd_file.name,
        protein_pdbqt_file.name)

    mol_pdb_obj = PDB()
    mol_pdb_obj.load_from_files(mol_pdb_file.name, mol_pdbqt_file.name)

Instances