bbprepared.DitopicFitter

class bbprepared.DitopicFitter(ensemble)[source]

Bases: Process

Get the conformer best for binding as ditopic linker.

The process finds the conformer with the minimum angle between binder-COM vectors:

|- - - O <-- binder
|
|
|
COM
|
|
|
|- - - O <-- binder

Methods

Parameters:

ensemble (Ensemble)

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