Abstract
Molecular shape equivalence classes defined with respect to equivalence of geometrical and topological properties are represented by logical models. Consequently, the factor space of molecular shapes is provided by a metric useful in shape comparisons.
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Frolov, A., Jako, E. & Mezey, P. Metric Properties of Factor Space of Molecular Shapes. Journal of Mathematical Chemistry 30, 411–428 (2001). https://doi.org/10.1023/A:1015142527070
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DOI: https://doi.org/10.1023/A:1015142527070