HADDOCK models

Represent an Haddock model.

class haddock.gear.haddockmodel.HaddockModel(pdb_f: str | Path)

Bases: object

Represent HADDOCK model.

calc_haddock_score(**weights: float) → float

Calculate the haddock score based on the weights and energies.

static calc_score(energies: dict[str, float], **weights: float) → float

Compute sum of weighted energy terms.

Parameters:

energies (dict[str, float]) – Dict of energy values for each energy term

Returns:

weighted_score (float) – Sum of weighted energy terms