A list of paid, free or open source C++ (C plus plus) chemistry, quantum chemistry, solid-state chemistry/physics, geochemistry, biochemistry libraries, plugins and tools including computational mathematical simulations, parsing and manipulating VCF files and structural variants (SVs) in genomes. Sourced under a creative commons. This list will be updated regularly. Email over the URL, if you wish to be included.

C++ libraries for chemistry, quantum chemistry, solid-state chemistry/physics, geochemistry and biochemistry

  • BioC++ – C++ Computational Libraries for Bioinformatics. [BSD]
  • Chaste – An open source C++ library for the computational simulation of mathematical models developed for physiology and biology. [BSD]
  • libsequence – A C++ library for representing and analyzing population genetics data. [GPL]
  • SeqAn – Algorithms and data structures for the analysis of sequences with the focus on biological data. [BSD/3-clause]
  • Vcflib – A C++ library for parsing and manipulating VCF files. [MIT]
  • Wham – Structural variants (SVs) in Genomes by directly applying association tests to BAM files. [MIT]
  • d-SEAMS – A molecular dynamics trajectory analysis engine in C++ and Lua with Nix. It is an acronym for Deferred Structural Elucidation Analysis for Molecular Simulations. [GPL] website
  • gromacs – A message-passing parallel molecular dynamics implementation. [GPL] website
  • Reaktoro – A computational framework in C++ and Python for modeling chemically reactive systems. [LGPL] website
  • LAMMPS – A classical molecular dynamics code with a focus on materials modeling. It’s an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. [GPL] website
  • MADNESS – Multiresolution Adaptive Numerical Environment for Scientific Simulation. [GPL] website
  • MPQC – The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. [GPL] website
  • ORCA – An ab initio quantum chemistry program package that contains modern electronic structure methods. [Academic] website
  • Psi – An ab initio computational chemistry package. [GPL] website

Tags: c++, open source, c plus plus, c++ tools, c++ plugins, c++ libraries, c plus plus tools, c plus plus plugins, c plus plus libraries, chemistry, quantum chemistry, solid-state chemistry/physics, geochemistry, biochemistry, computational mathematical simulations, parsing VCF files, manipulating VCF files, structural variants genomes, elucidation analysis, c++ quantum chemistry, c++ chemistry, c++ quantum chemistry, c++ solid-state chemistry/physics, c++ geochemistry, c++ biochemistry, c++ computational mathematical simulations, c++ parsing VCF files, c++ manipulating VCF files, c++ structural variants genomes, c++ elucidation analysis, c++ quantum chemistry

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Portions of this text under: MIT license