MoleculeSpec

class emmet.core.openff.tasks.MoleculeSpec(**data)

Bases: BaseModel

A molecule schema to be output by OpenMMGenerators.

Parameters:

• name (str)

• count (int)

• charge_scaling (float)

• charge_method (str)

• openff_mol (str)

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].