_            _    _        _         _
      /\ \         /\ \ /\ \     /\_\      / /\
      \_\ \       /  \ \\ \ \   / / /     / /  \
      /\__ \     / /\ \ \\ \ \_/ / /     / / /\ \__
     / /_ \ \   / / /\ \ \\ \___/ /     / / /\ \___\
    / / /\ \ \ / / /  \ \_\\ \ \_/      \ \ \ \/___/
   / / /  \/_// / /   / / / \ \ \        \ \ \
  / / /      / / /   / / /   \ \ \   _    \ \ \
 / / /      / / /___/ / /     \ \ \ /_/\__/ / /
/_/ /      / / /____\/ /       \ \_\\ \/___/ /
\_\/       \/_________/         \/_/ \_____\/

Enter the query into the form above. You can look for specific version of a package by using @ symbol like this: gcc@10.

API method:

GET /api/packages?search=hello&page=1&limit=20

where search is your query, page is a page number and limit is a number of items on a single page. Pagination information (such as a number of pages and etc) is returned in response headers.

If you'd like to join our channel webring send a patch to ~whereiseveryone/toys@lists.sr.ht adding your channel as an entry in channels.scm.


python-fixtures 4.2.6
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/testing-cabal/fixtures
Licenses: Modified BSD ASL 2.0
Build system: pyproject
Synopsis: Python test fixture library
Description:

Fixtures provides a way to create reusable state, useful when writing Python tests.

pict 3.7.4
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://www.pairwise.org/
Licenses: Expat
Build system: gnu
Synopsis: Pairwise Independent Combinatorial Tool
Description:

PICT is a pairwise testing tool that generates test cases and test configurations. With PICT, you can generate tests that are more effective than manually generated tests and in a fraction of the time required by hands-on test case design. PICT runs as a command line tool. It takes a model file detailing the parameters of the interface as an input and generates a compact set of parameter value choices that represent the test cases you should use to get comprehensive combinatorial coverage of your parameters.

check 0.15.2
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://libcheck.github.io/check/
Licenses: LGPL 2.1+
Build system: gnu
Synopsis: Unit test framework for C
Description:

Check is a unit testing framework for C. It features a simple interface for defining unit tests, putting little in the way of the developer. Tests are run in a separate address space, so Check can catch both assertion failures and code errors that cause segmentation faults or other signals. The output from unit tests can be used within source code editors and IDEs.

python-scripttest 2.0
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/pypa/scripttest
Licenses: Expat
Build system: pyproject
Synopsis: Python library to test command-line scripts
Description:

Scripttest is a Python helper library for testing interactive command-line applications. With it you can run a script in a subprocess and see the output as well as any file modifications.

umockdev 0.17.13
Dependencies: bash-minimal@5.2.37 coreutils-minimal@9.1 eudev@3.2.14 glib@2.83.3 libgudev@238 libpcap@1.10.1
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/martinpitt/umockdev/
Licenses: LGPL 2.1+
Build system: meson
Synopsis: Mock hardware devices for creating unit tests
Description:

umockdev mocks hardware devices for creating integration tests for hardware related libraries and programs. It also provides tools to record the properties and behaviour of particular devices, and to run a program or test suite under a test bed with the previously recorded devices loaded.

python-testrepository 0.0.21
Propagated dependencies: python-fixtures@4.2.6 python-iso8601@2.1.0 python-subunit@1.4.4
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/testing-cabal/testrepository
Licenses: Modified BSD ASL 2.0
Build system: pyproject
Synopsis: Database for Python test results
Description:

Testrepository provides a database of test results which can be used as part of a developer's workflow to check things such as what tests have failed since the last commit or what tests are currently failing.

python-testscenarios 0.5.0
Propagated dependencies: python-pbr@7.0.1
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://launchpad.net/testscenarios
Licenses: Modified BSD ASL 2.0
Build system: pyproject
Synopsis: Pyunit extension for dependency injection
Description:

Testscenarios provides clean dependency injection for Python unittest style tests.

uitest 0.0.0-0.d845427
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/Grumbel/uitest
Licenses: GPL 3+
Build system: cmake
Synopsis: Simple testing framework for interactive tests
Description:

This package is a simple helper library for writing interactive tests.

behave 1.3.3
Propagated dependencies: python-colorama@0.4.6 python-cucumber-expressions@18.0.1 python-cucumber-tag-expressions@6.1.1 python-parse@1.18.0 python-parse-type@0.6.0
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/behave/behave
Licenses: X11
Build system: pyproject
Synopsis: Python behavior-driven development
Description:

Behave is a tool for behavior-driven development in python. Behavior-driven development (or BDD) is an agile software development technique that encourages collaboration between developers, QA and non-technical or business participants in a software project. Behave uses tests written in a natural language style, backed up by Python code.

python-pytest-asyncio 0.23.8
Propagated dependencies: python-pytest@8.4.1 python-typing-extensions@4.15.0
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/pytest-dev/pytest-asyncio
Licenses: ASL 2.0
Build system: pyproject
Synopsis: Pytest support for asyncio
Description:

Python asyncio code is usually written in the form of coroutines, which makes it slightly more difficult to test using normal testing tools. pytest-asyncio provides useful fixtures and markers to make testing async code easier.

python-pytest-xprocess 1.0.2
Propagated dependencies: python-pytest@8.4.1 python-psutil@7.0.0
Channel: guix
Location: gnu/packages/check.scm (gnu packages check)
Home page: https://github.com/pytest-dev/pytest-xprocess/
Licenses: Expat
Build system: pyproject
Synopsis: Pytest plugin to manage external processes across test runs
Description:

Pytest-xprocess is an experimental py.test plugin for managing processes across test runs.

mmtf-cpp 1.1.0
Propagated dependencies: msgpack@3.3.0
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://mmtf.rcsb.org/
Licenses: Expat
Build system: cmake
Synopsis: C++ API for the Macromolecular Transmission Format
Description:

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

gromacs 2025.3
Dependencies: fftwf@3.3.10 hwloc@2.12.2 libtirpc@1.3.1 lmfit@8.2.2 muparser@2.3.5 openblas@0.3.30 perl@5.36.0 tinyxml2@11.0.0 tng@1.8.2
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://www.gromacs.org/
Licenses: LGPL 2.1+
Build system: cmake
Synopsis: Molecular dynamics software package
Description:

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.

python-geometric 1.1
Propagated dependencies: python-numpy@1.26.4 python-scipy@1.12.0 python-networkx@3.4.2
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/leeping/geomeTRIC
Licenses: Modified BSD
Build system: pyproject
Synopsis: Geometry optimization of molecular structures
Description:

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

maeparser 1.3.1
Dependencies: boost@1.89.0 zlib@1.3.1
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/schrodinger/maeparser
Licenses: Expat
Build system: cmake
Synopsis: Maestro file parser
Description:

maeparser is a parser for Schrodinger Maestro files.

python-pyscf-properties 0.1-1.4eee5a4
Propagated dependencies: python-pyscf@2.9.0
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/pyscf/properties
Licenses: ASL 2.0
Build system: pyproject
Synopsis: PySCF electronic properties extension
Description:

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

avalon-toolkit 2.0.5a
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://sourceforge.net/projects/avalontoolkit/
Licenses: Modified BSD
Build system: gnu
Synopsis: Tools for SMILES and MOL files and for structure fingerprinting
Description:

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

inchi 1.07.3
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://www.inchi-trust.org
Licenses: Expat
Build system: gnu
Synopsis: Utility for manipulating machine-readable chemical structures
Description:

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.

xcfun 2.1.1
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/dftlibs/xcfun
Licenses: MPL 2.0
Build system: cmake
Synopsis: Library of exchange-correlation functionals with automatic differentiation
Description:

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

tng 1.8.2
Dependencies: zlib@1.3.1
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/gromacs/tng
Licenses: Modified BSD
Build system: cmake
Synopsis: Trajectory Next Generation binary format manipulation library
Description:

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.

qcint 6.1.2
Dependencies: openblas@0.3.30
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/sunqm/qcint
Licenses: GPL 3+
Build system: cmake
Synopsis: General GTO integrals for quantum chemistry (SIMD version for x86_64)
Description:

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.

pubchem-align3d 0-0.daefab3
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://github.com/ncbi/pubchem-align3d
Licenses: Public Domain
Build system: gnu
Synopsis: C++ library for aligning small molecules
Description:

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 0.9.0
Dependencies: qtbase@5.15.17
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://www.openchemistry.org/projects/molequeue/
Licenses: Modified BSD
Build system: cmake
Synopsis: Application for coordinating computational jobs
Description:

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.

python-pymol 3.1.0
Dependencies: freetype@2.13.3 libpng@1.6.39 freeglut@3.4.0 glew@2.2.0 libxml2@2.14.6 mmtf-cpp@1.1.0 python-pyqt@5.15.11 glm@1.0.1 netcdf@4.9.0
Propagated dependencies: python-numpy@1.26.4
Channel: guix
Location: gnu/packages/chemistry.scm (gnu packages chemistry)
Home page: https://pymol.org
Licenses: Modified BSD
Build system: pyproject
Synopsis: Molecular visualization system
Description:

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.

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