Loading deepchem/feat/atomic_coordinates.py +2 −2 Original line number Diff line number Diff line Loading @@ -161,10 +161,10 @@ class NeighborListComplexAtomicCoordinates(ComplexFeaturizer): complex_pdb: list Should be a list of lines of the PDB file. """ mol_coords, ob_mol = load_molecule(mol_pdb_file) mol_coords, mol = load_molecule(mol_pdb_file) protein_coords, protein_mol = load_molecule(protein_pdb_file) system_coords, system_mol = merge_molecules( mol_coords, ob_mol, protein_coords, protein_mol) mol_coords, mol, protein_coords, protein_mol) system_neighbor_list = compute_neighbor_list( system_coords, self.neighbor_cutoff, self.max_num_neighbors, None) Loading Loading
deepchem/feat/atomic_coordinates.py +2 −2 Original line number Diff line number Diff line Loading @@ -161,10 +161,10 @@ class NeighborListComplexAtomicCoordinates(ComplexFeaturizer): complex_pdb: list Should be a list of lines of the PDB file. """ mol_coords, ob_mol = load_molecule(mol_pdb_file) mol_coords, mol = load_molecule(mol_pdb_file) protein_coords, protein_mol = load_molecule(protein_pdb_file) system_coords, system_mol = merge_molecules( mol_coords, ob_mol, protein_coords, protein_mol) mol_coords, mol, protein_coords, protein_mol) system_neighbor_list = compute_neighbor_list( system_coords, self.neighbor_cutoff, self.max_num_neighbors, None) Loading
