Testresources is an extension to Python's unittest to allow declarative use of resources by test cases.

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.

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.

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.

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

maeparser is a parser for Schrodinger Maestro files.

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.

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

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

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.

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.

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.

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.

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

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

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.

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

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

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

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.

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

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

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.