The minfx project is a Python package for numerical optimization. It provides a large collection of standard minimization algorithms, including the line search methods (steepest descent, back-and-forth coordinate descent, quasi-Newton BFGS, Newton, and Newton-CG), the trust-region methods (Cauchy point, dogleg, CG-Steihaug, and exact trust region), the conjugate gradient methods (Fletcher-Reeves, Polak-Ribiere, Polak-Ribiere +, and Hestenes-Stiefel), the miscellaneous methods (Grid search, Simplex, and Levenberg-Marquardt), and the augmented function constraint algorithms (logarithmic barrier and method of multipliers).
Bmrblib is a Python API abstracting the Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB) NMR-STAR format. It allows the writing of NMR-STAR files for BMRB data deposition and the reading and easy extraction of data from files residing in the BMRB data bank, all without knowledge of the Self-Defining Text Archive and Retrieval (STAR) format.
CGAL, the Computational Geometry Algorithms Library, is a large C++ library of geometric data structures and algorithms such as Delaunay triangulations, mesh generation, Boolean operations on polygons, and various geometry processing algorithms. CGAL is used in various areas: computer graphics, scientific visualization, computer aided design and modeling, geographic information systems, molecular biology, medical imaging, robotics and motion planning, and numerical methods.