Computational Geometry Algorithms Library
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Delaunay triangulation (Wikipedia)
S Owen, A survey of unstructured mesh generation technology (1998)
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S Honig, C Lemmen, M Rarey, Small molecule superposition: A comprehensive overview on pose scoring of the latest methods, WCMS 13, e1640 (2023) – doi
S Wagner, H Wang, Introduction to Chemical Graph Theory (CRC, 2019)
V Nielsen, B Le Guennic, T Sorensen, Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis, JPCA 128, 5740 (2024) – doi, zip
D W Eggert, A Lorusso, R B Fisher, Estimating 3-D rigid body transformations: a comparison of four major algorithms, Machine Vision and Applications 9, 272 (1997)
S K Kearsley, On the orthogonal transformation used for structural comparisons, Acta Cryst A 45, 208 (1989) – doi
C Negre, A Alvarado, H Singh, J Finkelstein, E Martinez, R Perriot, A methodology to generate crystal-based molecular structures for atomistic simulations, JPC 35, 225001 (2023) – doi