haddock.modules.scoring.prodigyligand.prodigylig module

Set of functionalities to run prodigy-ligand.

DevNotes: The magic happens in haddock/libs/libprodigy.py

class haddock.modules.scoring.prodigyligand.prodigylig.ProdigyJob(model: PDBFile, params: dict[str, Any], index: int = 1)

Bases: ProdigyBaseJob

Managing the computation of prodigy scores within haddock3.

static get_worker() → object

Return the appropriate worker.

class haddock.modules.scoring.prodigyligand.prodigylig.ProdigyLigand(model: str | Path, params: dict[str, Any])

Bases: ProdigyWorker

Class managing the computation of protein-ligand with prodigy.

evaluate_complex() → float

Evaluate a complex with prodigy-lig.

Returns:

deltaG (float) – The computed DeltaG of the input complex.