An illustration of the assignment of amino acids to the graph components. We turn the cavity skeleton into a distance object, bounded by the distance Dg = 3R, and perform an intersection with the molecular implicit function. We mark those atoms/amino acids that form the molecular surface.
Parulek et al. BMC Bioinformatics 2013 14(Suppl 19):S4 doi:10.1186/1471-2105-14-S19-S4