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Backtracking ; Symmetry corrected RMSD ; FlashRMSD
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Root-mean-square deviation (RMSD) is a crucial metric for quantifying molecular structure similarity. However, the associated combinatorial challenges complicate the calculation process when dealing with highly symmetric molecules. Although several opensource tools have been developed to perform symmetry-corrected RMSD computations, each has limitations in terms of speed, accuracy, or usability. In this paper, we introduce FlashRMSD, a novel, rapid approach for symmetry-corrected RMSD calculation. In addition, we present an extensive benchmark dataset to evaluate RMSD calculation tools and provide a comparative analysis of existing methods alongside our proposed tool.