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