Extractor#

aleimi.extractor.extract(boltzmann_file: str, energy_cut: float = 2.0, conformer_cut: int | None = None) → List[int][source]#

Extract the conformers based on the filters: energy_cut and/or conformer_cut

Parameters:

boltzmann_file (str) – The boltzmann file generated with :meth: aleimi.boltzmann.main
energy_cut (float, optional) – Maximum difference in energy with respect the conformer with lowest energy, by default 2.0
conformer_cut (int, optional) – Maximum number of conformers to export, by default None

Returns:

The list of cell identifiers

Return type:

List[int]

Extractor