libmsym is a C library dealing with point group symmetry in molecules.

geomeTRIC is a Python library and program for geometry optimization of molecular structures, which works with different external quantum chemistry (and molecular mechanics) softwares.

libcint is a C library (also with a Fortran API) to evaluate one- and two-electron integrals for GTOs.

PySCF (Python-based Simulations of Chemistry Framework) is a Python library for quantum chemistry calculations and method development. Most of the functionality is implemented in Python, while computationally critical parts are implemented in C.

FreeSASA is a command line tool and C-library for calculating SASAs. By default Lee & Richards' algorithm is used, but Shrake & Rupley's is also available. Both can be parameterized to arbitrary precision, and for high resolution versions of the algorithms, the calculations give identical results.

This package contains a library and programs for canonicalization of SMILES and MOL files, molecular structure fingerprinting and rendering molecules.

PyMOL is a capable molecular viewer and renderer. It can be used to prepare publication-quality figures, to share interactive results with your colleagues, or to generate pre-rendered animations.

qcint is an optimized version of libcint, a C library (also with a Fortran API) to evaluate one- and two-electron integrals for Gaussian type functions.

TRAJNG (Trajectory next generation) is a program library for handling molecular dynamics (MD) trajectories. It can store coordinates, and optionally velocities and the H-matrix. Coordinates and velocities are stored with user-specified precision.

This package is a library for the MMTF, a binary encoding of biological structures.

maeparser is a parser for Schrodinger Maestro files.

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation.

GEMMI is a C++ library for macromolecular crystallography. It can be used for working with

1. macromolecular models (content of PDB, PDBx/mmCIF and mmJSON files),

2. refinement restraints (CIF files),

3. reflection data (MTZ and mmCIF formats),

4. data on a 3D grid (electron density maps, masks, MRC/CCP4 format)

5. crystallographic symmetry.

XCFun is a library of exchange-correlation functionals with arbitrary-order derivatives for density functional theory.

This is a generic C++ library that can be used to rapidly align two small molecules in 3D space, with shape - and optionally color - Tanimoto scoring.

MoleQueue is a system-tray resident desktop application for abstracting, managing, and coordinating the execution of tasks both locally and on remote computational resources. Users can set up local and remote queues that describe where the task will be executed. Each queue can have programs, with templates to facilitate the execution of the program. Input files can be staged, and output files collected using a standard interface.

RDKit is a C++ and Python library for cheminformatics, which includes (among other things) the analysis and modification of molecules in 2D and 3D and descriptor generation for machine learning.

This extension to python-pyscf provides calculations of different electromagnetic properties for molecules and crystals.

This package provides a port of the MIT/GNU Scheme Scmutils program to Chez Scheme. The port consists of a set of libraries providing most of the functionality of the original.

This package provides a library of procedures for formatting Scheme objects to text in various ways, and for easily concatenating, composing and extending these formatters efficiently without resorting to capturing and manipulating intermediate strings.

This package provides a set of MIT/GNU Scheme compatibility libraries for Chez Scheme. The main goal was to provide the functionality required to port the program Scmutils to Chez Scheme.

Schemesh is an interactive shell scriptable in Lisp. It supports interactive line editing, autocompletion, history and the familiar Unix shell syntax.

The stex package extends LaTeX with a handful of commands for including Scheme code (or pretty much any other kind of code, as long as you don't plan to use the Scheme-specific transcript support) in a document. It provides the programs scheme-prep and html-prep to convert stex documents to LaTeX and HTML, respectively, plus makefile templates, style files, and other resources. The stex system is used to typeset The Scheme Programming Language and the Chez Scheme User's Guix, among other documents.

Chez Scheme is a self-hosting compiler: building it requires ``boot files'' containing the Scheme-implemented portions compiled for the current platform. (Chez can then cross-compile boot files for all other supported platforms.)

The Racket package cs-bootstrap (part of the main Racket Git repository) implements enough of a Chez Scheme simulation to load the Chez Scheme compiler purely from source into Racket and apply the compiler to itself, thus bootstrapping Chez Scheme. Bootstrapping takes about 10 times as long as using an existing Chez Scheme, but cs-bootstrap supports Racket 7.1 and later, including the Racket BC variant.