Python compute_cation_pi Beispiele

Beispiel #1

Datei: test_rdkit_grid_features.py Projekt: ktaneishi/deepchem

  def test_compute_binding_pocket_cation_pi(self):
    # TODO find better example, currently dicts are empty
    prot_dict, lig_dict = rgf.compute_binding_pocket_cation_pi(
        self.prot, self.lig)

    exp_prot_dict, exp_lig_dict = rgf.compute_cation_pi(self.prot, self.lig)
    add_lig, add_prot = rgf.compute_cation_pi(self.lig, self.prot)
    for exp_dict, to_add in ((exp_prot_dict, add_prot), (exp_lig_dict,
                                                         add_lig)):
      for atom_idx, count in to_add.items():
        if atom_idx not in exp_dict:
          exp_dict[atom_idx] = count
        else:
          exp_dict[atom_idx] += count

    self.assertEqual(prot_dict, exp_prot_dict)
    self.assertEqual(lig_dict, exp_lig_dict)

Beispiel #2

Datei: test_rdkit_grid_features.py Projekt: zhshLee/deepchem

  def test_compute_binding_pocket_cation_pi(self):
    # TODO find better example, currently dicts are empty
    prot_dict, lig_dict = rgf.compute_binding_pocket_cation_pi(
        self.prot, self.lig)

    exp_prot_dict, exp_lig_dict = rgf.compute_cation_pi(self.prot, self.lig)
    add_lig, add_prot = rgf.compute_cation_pi(self.lig, self.prot)
    for exp_dict, to_add in ((exp_prot_dict, add_prot), (exp_lig_dict,
                                                         add_lig)):
      for atom_idx, count in to_add.items():
        if atom_idx not in exp_dict:
          exp_dict[atom_idx] = count
        else:
          exp_dict[atom_idx] += count

    self.assertEqual(prot_dict, exp_prot_dict)
    self.assertEqual(lig_dict, exp_lig_dict)

Beispiel #3

Datei: test_rdkit_grid_features.py Projekt: ktaneishi/deepchem

 def test_compute_cation_pi(self):
   # TODO find better example, currently dicts are empty
   dicts1 = rgf.compute_cation_pi(self.prot, self.lig)
   dicts2 = rgf.compute_cation_pi(self.lig, self.prot)

Beispiel #4

 def test_compute_cation_pi(self):
     # TODO find better example, currently dicts are empty
     dicts1 = rgf.compute_cation_pi(self.prot, self.lig)
     dicts2 = rgf.compute_cation_pi(self.lig, self.prot)