µnit is a small testing framework for C with nested test suites, parameterized tests, timing of the wall clock and CPU time, reproducible random number generation, and more.

Python-subunit is a Python implementation of the subunit test streaming protocol.

Coverage measures code coverage, typically during test execution. It uses the code analysis tools and tracing hooks provided in the Python standard library to determine which lines are executable, and which have been executed.

Rapidcheck is a property based testing framework for C++. It works by generating random data to try and find a case breaks your given pre-condition.

Catch2 stands for C++ Automated Test Cases in Headers and is a multi-paradigm automated test framework for C++ and Objective-C.

This package provides a Pytest plugin which enables running each test in a subprocess and will report if a test crashed the process. It can be useful to isolate tests against undesirable global environment side-effects (such as setting environment variables).

Pytest-cov produces coverage reports. It supports centralised testing and distributed testing in both load and each modes. It also supports coverage of subprocesses.

This plugin helps to use fixtures in pytest.mark.parametrize, inspied by pytest-lazy-fixture.

Pytest is a testing tool that provides auto-discovery of test modules and functions, detailed info on failing assert statements, modular fixtures, and many external plugins.

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

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

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.

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.

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.

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

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.

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.

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

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

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.

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

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.

maeparser is a parser for Schrodinger Maestro files.

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