Searched refs:GetHybridization (Results 1 – 14 of 14) sorted by relevance
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/ |
H A D | UnitTestOldBugs.py | 88 assert at.GetHybridization() == Chem.HybridizationType.SP2, 'bad hyb' 94 assert at.GetHybridization() == Chem.HybridizationType.SP2, 'bad hyb'
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H A D | AllChem.py | 429 a2.SetHybridization(a.GetHybridization())
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H A D | GraphDescriptors.py | 87 hyb = atom.GetHybridization() - 2
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/dports/science/py-chainer-chemistry/chainer-chemistry-0.7.1/chainer_chemistry/dataset/preprocessors/ |
H A D | weavenet_preprocessor.py | 68 if a.GetHybridization() is None: 70 hybridization_type = str(a.GetHybridization())
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H A D | megnet_preprocessor.py | 89 hybridization_type = a.GetHybridization()
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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/AtomPairs/ |
H A D | Utils.py | 151 elif atom.GetHybridization() != Chem.HybridizationType.SP3:
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/dports/science/py-oddt/oddt-0.7/oddt/toolkits/extras/rdkit/ |
H A D | __init__.py | 159 hyb = atom.GetHybridization()-1 # -1 since 1 = sp, 2 = sp1 etc
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H A D | fixer.py | 406 a2.SetHybridization(a.GetHybridization())
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/dports/math/mfem/mfem-4.3/fem/ |
H A D | bilinearform.hpp | 185 Hybridization *GetHybridization() const { return hybridization; } in GetHybridization() function in mfem::BilinearForm
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/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book_jp/ |
H A D | RDKit_cookbook_jp.rst | 530 return 100*int(a.GetHybridization())+a.GetAtomicNum()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/Wrap/ |
H A D | testMolStandardize.py | 415 if (tautAtom.GetHybridization() == Chem.HybridizationType.SP3):
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/dports/science/py-oddt/oddt-0.7/oddt/toolkits/ |
H A D | rdk.py | 729 np.clip(atom.Atom.GetHybridization() - 1, 0, 3),
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/dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Book/ |
H A D | Cookbook.rst | 371 print(x.GetIdx(), x.GetHybridization()) 395 print(sum((x.GetHybridization() == Chem.HybridizationType.SP3) for x in m.GetAtoms()))
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
H A D | rough_test.py | 230 …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')
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