Calculate score

A simple tool to calculate the HADDOCK-score of a complex.

You can pass to the command-line any parameter accepted by the emscoring module. For this, use the -p option writing the name of the parameters followed by the desired value. Write booleans with capital letter.

Use the haddock3-cfg command-line to obtain the list of parameters for the emscoring module.

Usage:

haddock3-score complex.pdb
haddock3-score complex.pdb -p nemsteps 50
haddock3-score complex.pdb -p nemsteps 50 w_air 1
haddock3-score complex.pdb -p nemsteps 50 w_air 1 electflag True

haddock.clis.cli_score.cli(ap: ArgumentParser, main: Callable[[...], None]) → None

Command-line interface entry point.

haddock.clis.cli_score.load_args(ap: ArgumentParser) → Namespace

Load argument parser args.

haddock.clis.cli_score.main(pdb_file: str | Path, run_dir: str | Path, full: bool = False, outputpdb: bool = False, outputpsf: bool = False, keep_all: bool = False, **kwargs: Any) → None

Calculate the score of a complex using the emscoring module.

Parameters:

• pdb_file (str or pathlib.Path) – The path to the PDB containing the complex.

• full (bool) – Print all energy components.

• outputpdb (bool) – Save the PDB file resulting from the scoring calculation.

• outputpsf (bool) – Save the PSF file resulting from the scoring calculation; this is the CNS topology created before running the calculation.

• keep_all (bool) – Keep the whole temporary run folder. haddock3-score creates a temporary run folder where the calculations are performed. If keep_all is True, this folder is not deleted after when the calculation finishes.

• kwargs (any) – Any additional arguments that will be passed to the emscoring module.

haddock.clis.cli_score.maincli() → None

Execute main client.