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Statistical analysis of the estimation of distance measures

Distance functions serve for quantitative evaluation of the degree of similarity, shape content, symmetry, chirality, and so on. We have developed a general methodology and a general computational tool for the estimation of the value of the distance function and of the error in that estimation, which originates in the experimental uncertainty in the location of the set of points of the studied structure (such as that expressed by the atomic displacement factor in X‐ray data analysis). © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 786–796, 2003