Gnina

Implementation for docking GNINA docking.

GNINA(autobox=True, box_ligand=None)

Bases: Docking

Class to dock ligands in determined protein pocket using GNINA.

Initialize the GNINA docking class.

autobox = autobox

box_ligand = box_ligand

run(target, ligand, context)

Dock one or multiple ligands to a single target.

PARAMETER	DESCRIPTION
target	PreparedProtein Prepared protein or path to receptor file (PDBQT or PDB format). TYPE: PreparedProtein | str
ligand	Prepared ligand(s) or path(s) to ligand file(s) (smi, mol, or sdf format). TYPE: Iterable[PreparedLigand | str] | PreparedLigand | str

RETURNS	DESCRIPTION
Iterable[str] | str	Docked ligand(s) with poses and scores.