score_only (default) - returns only dockscore for the best conformation;
best_conf - returns coordinates of the atoms in free space, dockscore and coordinates of the atoms corresponding to the docked molecule;
all_conf - returns coordinates of the atoms in free space, pairs dockscore and coordinates of the atoms corresponding to the all conformations obtained via docking.
Also, GenMolFile class - integrated as a function in DockVina_smi, store smiles in file + supporting structural changes.
L-sky
commented
3 years ago
Now available in 3 modes.
Also, GenMolFile class - integrated as a function in DockVina_smi, store smiles in file + supporting structural changes.