rdtools.resonance.base#

Modules for base operations of resonance structure generation and analysis.

class rdtools.resonance.base.ResonanceAlgoRegistry#

Bases: object

Registry for resonance algorithms.

classmethod get(name: str) → Callable[[...], Any]#

Get a registered resonance algorithm by name.

Parameters:

name (str) – Name of the resonance algorithm.

Returns:

Callable[…, Any] – The registered algorithm function.

classmethod register(name: str) → Callable[[...], Any]#

Register a resonance algorithm.

Parameters:

name (str) – Name of the resonance algorithm.

Returns:

Callable[…, Any] – A decorator that registers the algorithm.

rdtools.resonance.base.generate_resonance_structures(mol: RWMol, keep_isomorphic: bool = False, copy: bool = True, backend: Literal['all', 'rdkit', 'rmg'] = 'all', **kwargs: Any) → list[Mol]#

Generate resonance structures for a molecule.

Parameters:

  • mol (Chem.RWMol) – A charged molecule in RDKit RWMol.

  • keep_isomorphic (bool, optional) – If keep isomorphic resonance structures. Defaults to False.

  • copy (bool, optional) – If copy the input molecule. Defaults to True.

  • backend (Literal["all", "rdkit", "rmg"], optional) – The backend to use for generating resonance structures. Defaults to "all".

  • **kwargs (Any) – Additional arguments for the resonance algorithms.

Returns:

list[Chem.Mol] – A list of resonance structures.

Raises:

ValueError – If the backend is invalid.