a universal toolkit for rapid and fully automated location and characterization of channels and pores in molecular structures. The core of the MOLE algorithm is a Dijsktra path search algorithm, which is applied to a Voronoi mesh. MOLE is a powerful software program for exploring large molecular channels, complex networks of channels and molecular dynamics trajectories in which analysis of a large number of snapshots is required.
D. Sehnal, R. S. Vařeková, K. Berka, L. Pravda, V. Navrátilová, P. Banáš, C.-M. Ionescu, M. Otyepka, and J. Koča. 2013. MOLE 2.0: Advanced Approach for Analysis of Biomacromolecular Channels. Journal of Cheminformatics. 5(1): 39.
(Note: This is a citation for MOLE 2.0.)
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Jaroslav Koča, Michal Otyepka, Martin Petrek.