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Searched refs:GetHybridization (Results 1 – 14 of 14) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/
H A DUnitTestOldBugs.py88 assert at.GetHybridization() == Chem.HybridizationType.SP2, 'bad hyb'
94 assert at.GetHybridization() == Chem.HybridizationType.SP2, 'bad hyb'
H A DAllChem.py429 a2.SetHybridization(a.GetHybridization())
H A DGraphDescriptors.py87 hyb = atom.GetHybridization() - 2
/dports/science/py-chainer-chemistry/chainer-chemistry-0.7.1/chainer_chemistry/dataset/preprocessors/
H A Dweavenet_preprocessor.py68 if a.GetHybridization() is None:
70 hybridization_type = str(a.GetHybridization())
H A Dmegnet_preprocessor.py89 hybridization_type = a.GetHybridization()
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/AtomPairs/
H A DUtils.py151 elif atom.GetHybridization() != Chem.HybridizationType.SP3:
/dports/science/py-oddt/oddt-0.7/oddt/toolkits/extras/rdkit/
H A D__init__.py159 hyb = atom.GetHybridization()-1 # -1 since 1 = sp, 2 = sp1 etc
H A Dfixer.py406 a2.SetHybridization(a.GetHybridization())
/dports/math/mfem/mfem-4.3/fem/
H A Dbilinearform.hpp185 Hybridization *GetHybridization() const { return hybridization; } in GetHybridization() function in mfem::BilinearForm
/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book_jp/
H A DRDKit_cookbook_jp.rst530 return 100*int(a.GetHybridization())+a.GetAtomicNum()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/Wrap/
H A DtestMolStandardize.py415 if (tautAtom.GetHybridization() == Chem.HybridizationType.SP3):
/dports/science/py-oddt/oddt-0.7/oddt/toolkits/
H A Drdk.py729 np.clip(atom.Atom.GetHybridization() - 1, 0, 3),
/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/
H A DCookbook.rst371 print(x.GetIdx(), x.GetHybridization())
395 print(sum((x.GetHybridization() == Chem.HybridizationType.SP3) for x in m.GetAtoms()))
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A Drough_test.py230 …self.assertTrue([x.GetHybridization() for x in aList]==[Chem.HybridizationType.SP2,Chem.Hybridizat…
232 [x.GetHybridization() for x in aList])
4700 self.assertEqual(m.GetAtomWithIdx(0).GetHybridization().name, 'SP3')
4701 self.assertEqual(m.GetAtomWithIdx(4).GetHybridization().name, 'S')