haddock.modules.scoring.prodigyprotein.prodigy module

Set of functionalities to run prodigy-protein.

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

class haddock.modules.scoring.prodigyprotein.prodigy.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.prodigyprotein.prodigy.ProdigyProtein(model: str | Path, params: dict[str, Any])

Bases: ProdigyWorker

Class managing the computation of protein-protein with prodigy.

static convert_chains(chains: list[str]) → list[str] | None

Read and convert the chains parameter.

Parameters:

chains (Optional[list[str]]) – Content of the chains parameter as provided by the user.

Returns:

Optional[list[str]] – None or list of strings containing the chains.

evaluate_complex() → float

Evaluate a complex with prodigy-prot.

Returns:

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