Chemistry Covalent Bonds

JBioFramework (JBF) is a set of simulations of three different chemical separations applications (ion exchange chromatography, 1D electrophoresis and 2D electrophoresis) that are frequently used in chemistry, biochemistry and proteomics research.

Java library for chemistry and crystallography information.

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

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

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. * Ready-to-use...


Platforms: Windows, Mac, *nix, C/C++, BSD

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


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

PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.


Platforms: Windows, Mac, Linux

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

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

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

XDrawChem is a two-dimensional molecule drawing program. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry...


Platforms: Windows, Mac, *nix, C/C++, BSD Solaris

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

1 Introduction PLS-DA for data analysis in chemistry and OMICS studies. Also included in this package are 3 variable selection methods: 1) target projection (TP) 2) competitive adaptive reweighted sampling (CARS) 3) subwindow permutation analysis (SPA). SPA is based on model pupulation analysis...


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

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

The two programs computes residue curve maps for the methyl acetate and isopropyl acetate chemistries at atmospheric pressure. These calculations involve solving a complex system of differential algebraic equations (DAEs). This can be readily achieved using the built-in function of MatLab,...


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

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

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