15. The system according to claim 1 , wherein said scoop of said query molecule comprises a sphere defined by a set of points within or around said query molecule.
15. The system according to claim 1 , wherein said scoop of said query molecule comprises a sphere defined by a set of points within or around said query molecule. 16. The system according to claim 15 , wherein said scoop comprises 6 to 8 non-hydrogen atoms.