Chemistry

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.

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.

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

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

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

Java library for chemistry and crystallography information.


Platforms: Windows, Mac, Linux

OpenOffice.org extension for creation and editing of chemical structures embedded into OOo documents


Platforms: Windows, Mac, Linux

Need a tad of help with an equation? Do you think you could use an application which offers easy access to formulas and to a unit converter? Then Microsoft might have the right answer for you. Microsoft Mathematics 4.0 is now available as a free download from the Redmond company. The tool is...


Platforms: Windows

A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation prediction -Eye irritation prediction -Benigni / Bossa...


Platforms: Windows, Mac, Linux

Returns NMR properties of the isotopesEXAMPLEH = isotopes('1H'), T = isotopes('3H'), or if the atomic mass is not specified, i.e. I = isotopes('H'), the function returns array of structures with data for all isotopes of the specified element. Isotopes('n') returns NMR properties for neutron....


Platforms: Matlab

This is a little script that adds several Gaussian or Lorentzian functions with the appropriate full width at half max and height to generate and plot a spectrum. The input is an array containing frequency vs oscillator strength, desired fwhm of the peaks and method for generating the spectrum....


Platforms: Matlab

It can be used to measure the total concentration of carbohydrate, protein, and lipid contents from solid wastes.The procedure was formulated to generate the detailed input required for the International Water Association (London, United Kingdom) Anaerobic Digestion Model number 1 (IWA-ADM1).The...


Platforms: Matlab

Covariance NMR toolbox, version 1.1 (C) (2010)David A. Snyder(1) along with Timothy Short(1), Leigh Alzapiedi(1) and Rafael Bruschweiler (2)(1) Department of Chemistry, College of Science and Health, William Paterson University; (2) Department of Chemistry and NHMFL, Florida State UniversityThe...


Platforms: Matlab

The three-variable autocatalator is a prototype of complex dynamical behavior. Indeed, period doubling and chaos are found when the bifurcation parameter, nu, is varied between 0.10 and 0.20.The autocatalator's steps are the following:P->AP+C->A+CA->BA+2 B->3 BB->CC->DWhere P is a chemical...


Platforms: Matlab

GMR returns the gyromagnetic ratio and other NMR properties for various nuclei as well as the electron.Besides the function format, the command format will work as well, e.g. "gmr Na23 hzpt 3.0".Format: y=gmr(nucleus,unit,b0) "nucleus" = string or number specifying the nucleus (not case...


Platforms: Matlab

From undergraduate chemistry, we know how to test whether a reaction is 0th, 1st, or 2nd order by plotting different transformations of the data, and inspecting which plot fits the best.This program does the same thing. It transforms the data using different values of the order, attempting to...


Platforms: Matlab

massXpert is about mass spectrometry. This is software that runs on MS-Windows, Apple-Mac-OS-X, GNU-Linux, and almost all variants of the UNIX system. With massXpert you actually have four programs in one : 1. With the XpertDef module you define brand new polymer chemistries (what are the...


Platforms: Mac

A spell check file for technical chemistry words that always appear misspelled even though they aren't.


Platforms: Mac