PyMOlyze is a graphical program for analyzing the results of quantum chemistry (DFT) calculations. The following analyses are available for user-defined molecular fragments: Mulliken Population Analysis (MPA), C-squared Population Analysis (SCPA), Overlap Population Analysis, and Mayer's Bond orders. Supported QM packages include Gaussian, ADF, GAMESS (US), GAMESS (UK), and PCGAMESS.
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.
lazar (Lazy-Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures. lazar derives predictions from databases with experimental toxicity data. It searches in these databases for compounds with similar structures and calculates the prediction from their measured activities.
octopus is a program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.
Spherical Harmonics Generator provides an OpenGL-based interface to spherical harmonics. It is a useful visualization tool in chemistry and physics courses, especially when explaining orbitals and wave function components. Models are fully zoomable and dragable. Parameters can be chosen from a menu at runtime.