bbprepared.Ensemble¶

class bbprepared.Ensemble(base_molecule)[source]¶

Methods

`add_conformer`
`get_base_molecule`
`get_conformer`
`get_conformers`
`get_lowest_energy_conformer`	Get the lowest energy conformer based on a calculator.
`get_molecule_num_atoms`
`get_num_conformers`
`optimise_conformers`	Get a new ensemble with optimised conformers.
`yield_conformers`

add_conformer(conformer)[source]¶

get_base_molecule()[source]¶

get_conformer(idx)[source]¶

get_conformers()[source]¶

get_lowest_energy_conformer(calculator)[source]¶

Get the lowest energy conformer based on a calculator.

The calculator must be a callable that returns a value.

get_molecule_num_atoms()[source]¶

get_num_conformers()[source]¶

optimise_conformers(optimiser)[source]¶

Get a new ensemble with optimised conformers.

yield_conformers()[source]¶