OpenFF Recharge documentation

openff-recharge

openff.recharge.conformers.ConformerSettings

model openff.recharge.conformers.ConformerSettings

Bases: BaseModel

The settings to use when generating conformers for a particular molecule.

Fields

• max_conformers (int | None)

• method (Literal['omega', 'omega-elf10'])

• sampling_mode (Literal['sparse', 'dense'])

field method: Literal['omega', 'omega-elf10'] = 'omega-elf10'

The method to use to generate the conformers.

field sampling_mode: Literal['sparse', 'dense'] = 'dense'

The mode in which to generate the conformers.

field max_conformers: int | None = 5

The maximum number of conformers to generate.