Energy values reported by Diogo (Scripps) using OCLADock ( -6 Kcal/mol) diverge far from those obtained using AutoDock4 (-14 Kcal/mol) in these cases (
2vaa - 32 torsions,
2er7 - 32 torsions).
get_liganddata()) the torsion-read operation was not performed correctly. Therefore one or two torsions per complex were missed: check values of
atom_rotbonds_tempto visualize this bug.
Enable the printing statements added to see the corrected values of