Computational geometry

Computational Geometry Algorithms Library


Boissonnat J D, Yvinet M, Algorithmic geometry (CUP, 1998)

Chen J, Computational geometry: Methods and applications (1996)


Delaunay triangulation (Wikipedia)

S Owen, A survey of unstructured mesh generation technology (1998)

E VanderZee, A N Hirani, D Guoy, E A Ramos, Well-centered triangulation, SIAM J Sci Comput 31, 4497 (2010)

Spherical grids

Kageyama A, Sato T, The "Yin-Yang grid": An overset grid in spherical geometry, physics/0403123


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)

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