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)
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)
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)
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)