bbprepared.Planarfy

class bbprepared.Planarfy(ensemble, selector)[source]

Bases: Process

Get the most planar molecule in an ensemble.

Methods

Parameters:
calculate_all_scores()
Return type:

None

calculate_score(conformer, conformer_id)
Parameters:
Return type:

float

get_all_scores()
Return type:

Iterable[float]

get_all_scores_by_id()
Return type:

dict[int, float]

get_data()
Return type:

dict[str, float]

get_minimum()
Return type:

Conformer

get_minimum_id()
Return type:

int