name: str

__init__(self, mol, obmol=None): 

LLM Docstring

Wrap an OpenBabel molecule object for a given molecule, optionally supplying an already-constructed OpenBabel molecule.

• mol: AbstractMolecule

  the molecule this manager wraps an OpenBabel representation for

• obmol: object | None

  an existing OpenBabel OBMol object to use, if already available

• :returns: None

  None

load(self): 

LLM Docstring

Lazily build (and cache) the underlying OpenBabel OBMol object by converting the molecule to an SDF string via SDFFormatHandler and reading it in with pybel.

• :returns: object

  the OpenBabel OBMol object

update(self, val): 

LLM Docstring

Replace the cached OpenBabel molecule object.

• val: object

  the new OpenBabel molecule object

• :returns: None

  None

apply_transformation(self, transf): 

Applies a transformation to the held values

• transf: MolecularTransformation

• :returns: PropertyManager

insert_atoms(self, atoms, coords, where): 

Handles the insertion of new atoms into the structure

• atoms: tuple[str]

• coords: CoordinateSet

• where: tuple[int]

• :returns: _

delete_atoms(self, where): 

Handles the deletion from the structure

• atoms: tuple[str]

• coords: CoordinateSet

• where: tuple[int]

• :returns: _