OBBuilder¶
OBBuilder |
Documentation¶
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class
OBBuilder¶ -
AddNbrs(fragment: pyOBabel.pyOBabel.OBBitVec, atom: pyOBabel.pyOBabel.OBAtom) → None¶
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Build(self: pyOBabel.pyOBabel.OBBuilder, mol: pyOBabel.pyOBabel.OBMol, stereoWarnings: bool=True) → bool¶
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Connect(*args, **kwargs)¶ Overloaded function.
- Connect(mol: pyOBabel.pyOBabel.OBMol, a: int, b: int, newpos: pyOBabel.pyOBabel.vector3, bondOrder: int=1) -> bool
- Connect(mol: pyOBabel.pyOBabel.OBMol, a: int, b: int, bondOrder: int=1) -> bool
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CorrectStereoAtoms(*args, **kwargs)¶ Overloaded function.
- CorrectStereoAtoms(mol: pyOBabel.pyOBabel.OBMol) -> bool
- CorrectStereoAtoms(mol: pyOBabel.pyOBabel.OBMol, warn: bool=True) -> bool
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GetFragment(atom: pyOBabel.pyOBabel.OBAtom) → pyOBabel.pyOBabel.OBBitVec¶
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GetNewBondVector(*args, **kwargs)¶ Overloaded function.
- GetNewBondVector(atom: pyOBabel.pyOBabel.OBAtom) -> pyOBabel.pyOBabel.vector3
- GetNewBondVector(atom: pyOBabel.pyOBabel.OBAtom, length: float) -> pyOBabel.pyOBabel.vector3
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IsSpiroAtom(atomId: int, mol: pyOBabel.pyOBabel.OBMol) → bool¶
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LoadFragments(self: pyOBabel.pyOBabel.OBBuilder) → None¶
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SetKeepRings(self: pyOBabel.pyOBabel.OBBuilder) → None¶
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Swap(mol: pyOBabel.pyOBabel.OBMol, a: int, b: int, c: int, d: int) → bool¶
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UnsetKeepRings(self: pyOBabel.pyOBabel.OBBuilder) → None¶
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