Scoring Modules

Subpackages

• Energy Minimization scoring module
• Molecular Dynamics scoring module
• Surface Accessibility Scoring module

Module contents

HADDOCK3 modules to score models.

class haddock.modules.scoring.CNSScoringModule(order: int, path: Path, initial_params: str | Path, cns_script: str | Path)

Bases: BaseCNSModule, ScoringModule

Parent class for CNS Scoring modules.

per_interface_output(output_fname: str | Path, sep: str = '\t', ascending_sort: bool = True) → None

Generate per interface scoring tsv output files.

Parameters:

• output_fname (FilePath) – Path to the file where to write scoring data.

• sep (str, optional) – Character used as separator in file, by default “t”

• ascending_sort (bool, optional) – Should the data be sorted in ascending order, by default True

static read_per_interface_scores(pdb: PDBFile) → dict[str, dict[str, float]]

Read a pdb file and parse per interface scores.

Parameters:

pdb (PDBFile) – A PDBFile object.

Returns:

interfaces_scores (dict[str, dict[str, float]]) – Dictionary holding per interfaces scores.

class haddock.modules.scoring.ScoringModule(order: int, path: Path, params_fname: str | Path)

Bases: BaseHaddockModule

Parent class for Scoring modules.

output(output_fname: str | Path, sep: str = '\t', ascending_sort: bool = True) → None

Save the output in comprehensive tables.

Parameters:

• output_fname (FilePath) – Path to the file where to write scoring data.

• sep (str, optional) – Character used as separator in file, by default “t”

• ascending_sort (bool, optional) – Should the data be sorted in ascending order, by default True