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

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

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.

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.

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.

Spglib is a library for finding and handling crystal symmetries written in C. Spglib can be used to:

1. Find symmetry operations

2. Identify space-group type

3. Wyckoff position assignment

4. Refine crystal structure

5. Find a primitive cell

6. Search irreducible k-points

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

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

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.

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.

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

maeparser is a parser for Schrodinger Maestro files.

Avogadro 2 is an advanced molecule editor and visualizer designed for use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.

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

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.

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-sockets is an extensible sockets library for Chez Scheme.

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

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 Scheme is both a programming language and a high-performance implementation of that language. The language is a superset of R6RS Scheme with numerous extensions, including native threads, non-blocking I/O, local modules, and much more. Chez Scheme compiles source expressions incrementally to machine code, providing the speed of compiled code in an interactive system. The system is intended to be as reliable and efficient as possible, with reliability taking precedence over efficiency if necessary.

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

This package provides a collection of SRFI libraries 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 package provides a portable and efficient R[4567]RS implementation of regular expressions, supporting both POSIX syntax with various (irregular) PCRE extensions, as well as SCSH's SRE syntax, with various aliases for commonly used patterns.