Macs in Chemistry

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aRMSD: A Comprehensive Tool for Structural Analysis

 

aRMSD is an open toolbox for structural comparison between two molecules with various capabilities to explore different aspects of structural similarity and diversity. Crystallographic data provided from cif files is fully supported and the results can be rendered with the help of the vtk package.

A. Wagner, H.-J. Himmel, J. Chem. Inf. Model, 2017, 57, 428-438 DOI

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