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. Author manuscript; available in PMC: 2013 Jul 30.
Published in final edited form as: J Comput Chem. 2012 May 8;33(20):1645–1661. doi: 10.1002/jcc.22968

Fig. 1. The “flat-array” molecular container: the AtomContainer.

Fig. 1

The AtomContainer is the lightweight molecular container included in MSL. Internally it contains an array of Atom pointers (as an AtomPointerVector), and it is ideal for tasks that require iteration among atoms. Each Atom contains one or more coordinates in the form of CartesianPoints.