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\subsection*{ Shape Constraints}  Since we assume all shapes are registered to a common coordinate system defined by the anchor fragment, it is possible to exactly specify regions of space within this coordinate system that a molecule should and should not occupy. Following the nomenclature of VAMS\cite{Koes_2014}, VAMS\cite{VAMS},  we refer to these constraints as minimum and maximum shape constraints. These constraints combine to form an expressive and exacting specification for a desired target shape. A \textit{minimum shape constraint} sets a strict lower bound on the volumetric shape of a target shape. Every voxel within the minimum shape constraint must be contained within the target shape. A minimum shape constraint can be used to require that a target shape has a specific binding mode and minimum bulkiness.  A \textit{maximum shape constraint} sets a strict upper bound on the volumetric shape of a target shape. Every voxel of the target shape must be contained within the maximum shape constraint. The maximum shape can be used to constrain the total volume of the target shape and prevent the target shape from overlapping undesirable areas, such as space filled by a receptor.   Shape constraints are distinct from shape similarity. Unlike shape similarity, which produces a continuous ranking of similarity with respect to a query shape, shape constraints are binary filters: a shape either matches the constraints or does not.