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MOLE

  • Description

    a universal toolkit rapid, 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. It can explore large molecular channels, complex networks of channels, and molecular dynamics trajectories that requires analysis of a large number of snapshots.

  • Usage

    To list all executables provided by MOLE, run: $ sbgrid-list mole Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install mole Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    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.)


    • *Full citation information available through

  • Keywords

    Analysis

  • Default Versions

    Linux 64:  2.0 (13.2 MB)
    OS X INTEL:  2.0 (13.2 MB)

  • Other Versions

      Linux 64:

      1.2 (3.7 MB)

    • OS X INTEL:

      1.2 (3.8 MB)

  • Developers

    Jaroslav Koča, Martin Petrek, Michal Otyepka

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