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.

YAeHMOP contains a program and library for performing extended Hückel calculations and analyzing the results.

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

RingDecomposerLib is a library for the calculation of unique ring families, relevant cycles, the smallest set of smallest rings and other ring topology descriptions.

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.

maeparser is a parser for Schrodinger Maestro files.

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's a collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

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

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

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.

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.

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

coordgenlibs contains algorithms to generate 2D coordinates of molecules including macrocycles and metal complexes. It has an emphasis on quality rather than speed.

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.

ChezWEB is a system for doing Knuthian style WEB programming in Scheme.

This package provides a superset of the popular Scheme match package by Andrew Wright, written in fully portable syntax-rules and thus preserving hygiene.

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.

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.

The Nanopass framework is an embedded domain-specific language for writing compilers composed of several simple passes that operate over well-defined intermediate languages. The goal of this organization is both to simplify the understanding of each pass, because it is responsible for a single task, and to simplify the addition of new passes anywhere in the compiler. Nanopass reduces the boilerplate required to create compilers, making them easier to understand and maintain.

Chez-sockets is an extensible sockets library for Chez Scheme.

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.

This is the precise pre-release version of Chez Scheme from a specific Racket release. It is used to build Racket and to bootstrap the released version of Chez Scheme.

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.

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 bootfiles for all other supported platforms.)

This package provides boot files for the released version of Chez Scheme bootstrapped by chez-scheme-for-racket. Chez Scheme 9.5.4 or any later version can be used for bootstrapping. Guix ultimately uses the Racket package cs-bootstrap to bootstrap its initial version of Chez Scheme.