The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.
The Gnome Chemistry Utils includes the following programs: a 2D chemical editor (GChemPaint), a chemical calculator (computes raw formule, molar weight, mass composition, and isotopic pattern), a 3D molecule viewer using OpenGL to display molecular models, a crystal structure viewer and editor, a spectrum viewer, and a periodic table of the elements.
GenChemLab is an OpenGL-based application intended to simulate several common general chemistry laboratory exercises. It is meant to be used to help students prepare for actual lab experience. Supported experiments include titration, calorimetry, freezing point depression, vapor pressure, electrochemistry, and spectrophotometry.
SimSoup is a graphical artificial chemistry simulator for Linux and Windows. The program enables a chemistry to be defined in terms of molecule types and the possible interactions between them. A simulation run involves setting up a number of molecules of various molecule types in a reactor, and then allowing interactions to take place over a period of time. Interactions taking place in the reactor are shown on a graphical display. The motivation for development of the program is to enable investigations into the behaviour of networks, particularly in relation to 'metabolism first' theories of the origin of life, although the basic design supports modeling of any network in which interactions can take place between nodes. Currently, development has reached the prototype stage.
Gabedit is a graphical interface for the FireFly, Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, ORCA, and Q-Chem computational chemistry packages. It includes a 3D molecule editor and viewer. Most major molecular file formats are supported, and graphics can be exported in many formats.
Siam Quantum (SQ) is a quantum chemistry program that calculates wave function and total energy of molecules. It currently supports Hartree-Fock and MP2 methods using Gaussian-type basis functions. Geometry optimization is also possible. The source code is well documented because it was initially designed for academic purposes so that students can easily understand. However, Siam Quantum can also produce high quality results for research purposes because the energies calculated are comparable to the ones produced by other software packages such as Gaussian or GAMESS, with the errors in the order of 10^-6 Hartrees, which can be further reduced with more strict cut-off.
Vigyaan is an electronic workbench for bioinformatics, computational biology, and computational chemistry. It is a Linux-live CD containing all the required software to boot the computer with ready to use modeling software. It includes Artemis, Bioperl, BLAST (NCBI-tools), ClustalX, Cn3D, EMBOSS tools, Garlic, GROMACS, Ghemical, GNU R, Gnuplot, GIMP, ImageMagick, JMol, MPQC, NJPlot, Open Babel, Octave, PSI3, PyMOL, Rasmol, Raster3D, SMILE, TINKER, XDrawChem, Xmgr, and Xfig.