This package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.

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.

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.

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

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.

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

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

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.

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

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.

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.

The InChI (IUPAC International Chemical Identifier) algorithm turns chemical structures into machine-readable strings of information. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures.

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 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.

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.

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.

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

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.

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.

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 collection of SRFI libraries for Chez Scheme.

Chez-sockets is an extensible sockets library for 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.