Wade Chemistry

JPhysChem - a mathematical modeling toolbox designed to provide an abstract layer and a comprehensive graphical front-end for general model building and specific modeling and data processing in the field of mass spectrometry and physical chemistry. Platforms: Windows, Mac, Linux

MacMolPlt is a Chemistry visualization tool that can be used to build molecules with an integrated graphical model builder, create input files for the GAMESS computational chemistry program, and then visualize the results of computational chemistry runs. Features include a high-quality 3D... Platforms: Mac

This is a LaTeX package to realise ball and spoke (ball and stick) models used in Chemistry, Physics or other Material Sciences using PGF/TikZ Platforms: Windows, Mac, BSD, Linux

Function: Savitzky-Golay Smoothing and Differentiation Filter The Savitzky-Golay smoothing/differentiation filter (i.e., the polynomial smoothing/differentiation filter, or the least-squares smoothing/differentiation filters) optimally fit a set of data points to polynomials of different degrees.... Platforms: Matlab

CQZ2 Magic Worksheet Generator for Chemistry for Windows has a powerful Wizard to help you Create your own custom Worksheets - Units and chemical formulae - Gases - Aqueous solutions: - Colligative properties of solutions - Stoichiometry of chemical reactions: - Percent yield of reaction -... Platforms: Windows, Windows 7

Quantum Chemistry Import Tool is a django application that parses the output file of quantum chemistry software as NWChem, Octopus, Gaussian, etc. The result can be saved in relational database. Platforms: Windows, Mac, Linux

Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. Platforms: Mac, BSD, Linux

The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. Platforms: *nix

The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. Platforms: Windows, Mac, Linux

Magic Problems Creator for Chemistry has a powerful Wizard to help you Create your own custom problems collections. - Organic nomenclature: Linear Branched chains, Alkanes, Cycloalkanes, Oxygen and Nitrogen functional groups Easy and fast to use. User's manual in PDF format. Platforms: Windows

JTabler is for the simple table manager to utilize other programs, including many internet utilities, statistics tools, especially adapted for chemistry data such as SDF and MOL Platforms: Windows, Mac, Linux

Computation of the residue curve map for the MTBE chemistry is presented in the program. The equilibrium, taking place in the liquid phase, transforms methanol and isobutene into MTBE with n-butane being an inert component. Thermodynamic data can be found in the excellent paper by Niang and... Platforms: Matlab

Soft Water Ware - Calculate ratio of hard to soft water needed for your aquarium Soft Water Ware is an electronic version of the Pearson???*a*?s Square, and allows the aquarist to quickly work out the ratios of (hard) tap water to (soft) rainwater required to make up water of a desired hardness... Platforms: Mac

Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR). Platforms: Windows, Mac, Linux

FishLAB is an easy-to-use program for tracking aquarium water chemistry. With FishLab you can monitor pH, hardness, NH4, NO2, NO3, Fe, CO2 (the software converts units where needed). The graph function warns you of bad trends in water quality. Platforms: Windows, Mac, Linux

An electronic Periodic Table of the Elements in German language (but translations may follow) made espiacially for pupils in the first years of learning chemistry. Platforms: Windows, Mac, Linux

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that 'simple things should be simple'. It should be possible to write one-liners that use this toolkit to do meaningful 'molecular munging'. Platforms: Windows, Mac, Linux

This is a complete set of MATLAB codes for calculating effective Pitzer inertias for large amplitude torsions. Specific examples included in the zip file were taken from the publication by Bryan M. Wong, Ryan L. Thom, and Robert W. Field in The Journal of Physical Chemistry A 110, 7406 - 7413... Platforms: Matlab

We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. In silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. Platforms: Windows, Mac, Linux

ccwatcher monitors the progress of computational chemistry calculations during runtime. It has both a GUI and a 'Command Line Interface' to which it parses important output and plots SCF energies. Avogadro plugin capability is planned. Platforms: Windows, Mac, Linux