Chemical Bonds Cosmetology

Java Native Interface wrapper for the IUPAC International Chemical Identifier (InChI)

jVisualizer is a graphical tool to visualize and analyse first-order coppling patterns found in NMR-spectroscopy; additional you can type in chemical shifts from an experiment to calculate coupling constants

A high-performance simulation package for sampling the chemical and reaction-diffusion master equations. Primarily intended for running stochastic simulations of microbial cells.


Platforms: Mac, Linux

MCDL is a small Java molecular viewer/editor for chemical structures, stored in Modular Chemical Descriptor Language linear notation. Features include accurate structure diagram generation, and Kekule chemical structure creation from aromatic bond list.


Platforms: Windows, Mac, Linux

MesoRD is a stochastic and deterministic simulator of coupled chemical reactions and diffusions in space.


Platforms: Windows, Mac, BSD, Solaris, Linux

Metmask is a tool written in python for managing chemical identifiers for metabolomics experiments. It can incorporate identifiers from local textfiles, several online databases, query PubChem and record all found associations in a local sqlite database.


Platforms: Windows, Mac, Linux

Given the chemical formula, MolWgt calculates the molecular weight of a substance.


Platforms: Mac, BSD, Linux

NMRShiftDB is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data.


Platforms: Windows, Mac, Linux

This project going to develop a thermodinamical server for chemical simulation, equip design, scientific module for other aplication or chemical education. Also the thermo server is developed to complete the project of chemical simulation Sim42.Spanish


Platforms: Windows, Mac, Linux

Web-based Electronic Laboratory Notebook (ELN) with integrated Chemical Inventory by the group of Prof. Goossen (TU Kaiserslautern, Germany), based on PHP/MySQL. Allows (sub-)structure search, reaction planning, management of spectra and literature.


Platforms: Windows, Mac, Linux

OpenChem Workbench is an enterprise software suite designed for creating, saving, searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian, CHEMKIN) and its own (easy molecule building, mechanism management, group additivity, etc.)


Platforms: Windows, Mac, Linux

The OptControlCentre (OCC) is an user-friendly software package for the optimization of dynamic systems in energy and chemical engineering. Optimization methods include SQP methods as well as a stochastic approach using Simulated Annealing.


Platforms: Windows, Mac, Linux

ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.


Platforms: Windows, Mac, Linux

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

Listen to the UK’s only 90s radio station playing the best tracks of the decade whether it’s Oasis or Blur, Primal Scream or The Chemical Brothers. Enjoy the decade of Brit Pop, Trip Hop, Grunge and Indie by downloading Absolute Radio 90s now. Whether you prefer Radiohead or Portishead, Guns...


Platforms: Mac

Professor Jim Wilkes provides representative values of the volumetric flow rate versus the applied pressure gradient for horizontal flow in a pipe [1]. The pipe radius is equal to 0.01 m. We use these representative values, in conjunction with the analytical expression of the volumetric flow...


Platforms: Matlab

The control of both bottom and distillate compositions is achieved by using conventional two point feedback control (WoodandBerry1) and non-interacting control (WoodandBerry2). Because of coupling, conventional control has a poorer performance when compared to the non interacting control system....


Platforms: Matlab

The program computes the tie lines, the operating and mixing points and the number of equilibrium stages using the Hunter and Nash graphical method of a liquid-liquid extraction problem. One feed of acetic acid (35 wt %) in water which flow rate = 1000 kg/hr is extracted using a solvent...


Platforms: Matlab

This is a nonlinear system of differential and algebriac equations, that describe the dynamics of a continuous bioreactor. The bioreactor simulates the production of ethanol through yeast fermentation. The model is described in:Z. K. Nagy, Model Based Control of a Fermentation Bioreactor using...


Platforms: Matlab

The program determines the constants Rmax and Km of the Michaelis-Menten model using data given in Fundamentals of Chemical Reaction Engineering by M. E. Davis & R. J. Davis, McGraw Hill, 2003. This data represents the substrate (catechol) concentration versus time. This data was obtained using...


Platforms: Matlab