dp5.conformer_search.conf_prune

dp5.conformer_search.conf_prune(conformers: list[list[list]], cutoff: float, conf_limit: int) -> (list[bool], <class 'float'>)

Removes redundant conformers to fall below the specified conformer limit. Assumes conformers are sorted in ascending order by energy.

Arguments: - conformers: a list of lists of lists of atomic coordinates. Follows the atom numbering from Isomer.InputFile. - atoms: a list of atomic symbols for atoms in Isomer. Follows the atom numbering from Isomer.InputFile. Redundant. - cutoff: a float. Conformers similar to lower energy conformers (RMSD<cutoff) are marked for deletion. - conf_limit: an integer. Number of conformers should not exceed this limit.

Returns: - to_keep: a list of boolean values, where True corresponds to unique conformers. - cutoff: a float. The final value of the cutoff parameter.