Open Source Chemistry Software

MoCalc2012 is a simple, efficient Graphical User Interface for MOPAC, DFTB+, GAMESS(US), Firefly, NWChem, ORCA and PSI4.

Blueprint XAS is a Matlab-based suite designed for the processing and analysis of near-edge x-ray absorption spectroscopy (XAS) data. The suite is designed primarily to assist users in exploring reasonable fit solutions while minimizing user bias.

Solve equations, view charts and graphs, make conversions, balance equations and more. Chemistry Calculator.

OPEN GENERAL SCIENTIFIC INTERFACES homepage : http://www.opengsi.org

OBExtensions is a extension library for the chemoinformatics library Openbabel. It provides extensions to Openbabel, being mostly GUI widgets. OBExtensions has a 2D/3D viewer, 2D coordinates generator and some other extensions.

Structure is a framework for two-dimensional molecular visualization written in Java and based on Octet.

Alchemy Linux is a Linux distribution (based on Fedora) for chemists (and mathematicians and physicists). This remix comes with a whole set of packages to help with experiments, simulations and publications. (This project is not maintained or endorsed by Red Hat or the Fedora project).

Dieser Alkohol Rechner gibt dem Nutzer die Möglichkeit ungefähr seinen Alkoholgehalt im Blut zu bestimmen. Alle Angaben des Programms sind natürlich ohne Gewähr und natürlich kann der Alkoholgehalt auch wesentlich höher oder niedriger sein.

Beer Wizard is the possibly temporary title for a piece of software being developed for members of the Craft Beer community.

A Molecular Chemical Viewer using OpenGL and Platform independent provided for the study of Chemicals, including physical, chemical and visual properties.

PyChemEq is an Open Source project which goal is to simulate chemical equilibrums. It provides classes (that are the project's "kernel" ) and a user interface using PyGtk and Glade. The whole project will be written in Python.

C++ project that contains a number of useful cheminformatics programming classes.

CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for Unix-based machines, from the terminal. Fluid state properties and Steam Tables can be printed to the screen or to file. Compiling and execution utilizes the GNU Scientific Library derivative functions and the Boost.signals2 and Boost.bind libraries. Unix-based operating systems also require the Boost program options library. The repository is structured as described in https://nvie.com/posts/a-successful-git-branching-model/ .

Enjekt! is a unique Java/C based fuel injection system for aircooled Volkswagens. Enjekt! uses software models to control fuel injection instead of relying static look up tables.

Extended Bioaccumulation Framework (ExBAF) is a tool for assessing bioaccumulation in foodwebs. Supports several bioaccumulation models and provides tools for analysis and visualization.

Mathlab toolbox to analyse hyphenated data for analytical separation techniques

Flint is a small Java based integrator for use on chromatography data. In time another project called Tinder will support a GUI for use together with Flint.

A rails based sample mailin system for the ID11B beamline at the Advanced Photon Source

A collection of chemistry related software for the KDE Desktop Environment (release 3.0)

MolCore is a open source library for chemistry, intended to bridge between the existing RDKit and Open Babel projects. MolCore will serve as the central "core" code between the two projects.

NEMESIS - Molecular Modelling Package.

An attempt to generate steam properties functions for Open Office / Libre Office use the Freesteam libraries. At present, the project is in its infancy.

OpenChemFlowchart is a software to simulate industrial chemical process and optimise flowcharts.

In many parallel scientific applications the process of grid generation, decomposition, message passing, and performance measurements are of similar stucture. The projects intention is to develop a generic function library that will contain all these.