Buffer Chemistry

Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR).

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.

Java utility library which allows you to read/write typed data from/to a byte buffer. Useful when you have to create/interpret a byte array with typed data.


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

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

Software for modeling pH and buffer capacity in static and dynamic systems.


Platforms: Windows, Mac, Linux

Implementation based on:"Finite-Element Discretization Of Static Hamilton-Jacobi Equations Based On A Local Variational Principle"by F. Bornemann and C. RaschComments:1. There is no restriction on the type of triangulation, i.e. it does not need to be acute. But the method will require more than...


Platforms: Matlab

bosh stands for browsable output shell. This is a bit of a misnomer because it isn't really a shell. What is does is store the output of a specified program in a buffer, and provides a simple curses interface to browse this buffer. Actions can be configured which can make use of the contents of...


Platforms: *nix

This function is thought to help in the indexing of circular buffers, and obviously is senseful used inside a loop (more details in the help inside the file).


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

Audirvana is an audiophile player for Mac OSX. No equalizer, no trendy special effects, just the music * Native playing of FLAC, libSndFile (WAV, AIFF, ...), ALAC and other quicktime formats (AAC, MP3, ...) * Direct sound path, directly to the CoreAudio HAL for pure bit perfect sound * Audio...


Platforms: Mac

ChemAzTech is an OpenSource (GPL licence) Web chemistry software connected to a MySQL database (L.A.M.P. software) which is storing molecules. You can manage a chemical laboratory database, with product's properties. Features MyChem + JChemPaint applet allow to the user to search by...


Platforms: *nix

A modern, flexible logging tool NSLogger is a high perfomance logging utility which displays traces emitted by client applications running on Mac OS X or iOS (iPhone OS). It replaces your usual NSLog()-based traces and provides powerful additions like display filtering, image and binary...


Platforms: Mac

This script can manipulate PHP output with named pipe buffers. It can capture PHP script output and store it in one or more buffer variables associated with given names.The script also can reorder, disable and manipulate the buffered output before sending it to the browser.


Platforms: PHP