Loading deepchem/feat/complex_featurizers/grid_featurizers.py +1 −0 Original line number Diff line number Diff line Loading @@ -20,6 +20,7 @@ from deepchem.utils.geometry_utils import compute_pairwise_distances from deepchem.utils.geometry_utils import subtract_centroid from deepchem.utils.fragment_utils import get_partial_charge from deepchem.utils.fragment_utils import reduce_molecular_complex_to_contacts from typing import List, Tuple logger = logging.getLogger(__name__) Loading deepchem/utils/noncovalent_utils.py +5 −0 Original line number Diff line number Diff line Loading @@ -160,6 +160,11 @@ def compute_hydrogen_bonds(frag1, frag2, pairwise_distances, hbond_dist_bins, List of tuples of hbond distance ranges. hbond_angle_cutoffs: list[float] List of angles of deviances allowed for hbonds Returns ------- List A list of hydrogen bond contacts. """ hbond_contacts = [] Loading deepchem/utils/test/test_noncovalent_utils.py +3 −0 Original line number Diff line number Diff line Loading @@ -139,3 +139,6 @@ class TestPiInteractions(unittest.TestCase): self.assertEqual(prot_dict, exp_prot_dict) self.assertEqual(lig_dict, exp_lig_dict) def test_compute_hydrogen_bonds(self): pass Loading
deepchem/feat/complex_featurizers/grid_featurizers.py +1 −0 Original line number Diff line number Diff line Loading @@ -20,6 +20,7 @@ from deepchem.utils.geometry_utils import compute_pairwise_distances from deepchem.utils.geometry_utils import subtract_centroid from deepchem.utils.fragment_utils import get_partial_charge from deepchem.utils.fragment_utils import reduce_molecular_complex_to_contacts from typing import List, Tuple logger = logging.getLogger(__name__) Loading
deepchem/utils/noncovalent_utils.py +5 −0 Original line number Diff line number Diff line Loading @@ -160,6 +160,11 @@ def compute_hydrogen_bonds(frag1, frag2, pairwise_distances, hbond_dist_bins, List of tuples of hbond distance ranges. hbond_angle_cutoffs: list[float] List of angles of deviances allowed for hbonds Returns ------- List A list of hydrogen bond contacts. """ hbond_contacts = [] Loading
deepchem/utils/test/test_noncovalent_utils.py +3 −0 Original line number Diff line number Diff line Loading @@ -139,3 +139,6 @@ class TestPiInteractions(unittest.TestCase): self.assertEqual(prot_dict, exp_prot_dict) self.assertEqual(lig_dict, exp_lig_dict) def test_compute_hydrogen_bonds(self): pass
