Chemistry

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...

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,...

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

ChemSpider Search is a useful Safari extension for viewing chemical structure images without leaving the current site. Right-click on any compound name, drug name or chemical formula and choose "Search in ChemSpider" to see an image of the chemical structure. Then just click the "View" button to...


Platforms: Windows

A GUI program written in Perl and utilizing Tk that is meant to solve equations commonly found in math and science. Current equation set is based upon High School Geometry, Algebra II, Trigonometry, and Chemistry with more to come.


Platforms: Windows, Mac, Linux

StoichTools comprises a set of Matlab functions for doing stoichiometric analysis. These functions parse standard chemical notation for a variety of stoichiometric calculations including finding molecular weights, balancing reactions for atom and charge conservation, finding independent...


Platforms: Matlab

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

An editor for small organic molecules, written in C using gtk+. It can read and write SMILES and cml and can save to dia's file format. It is suitable for creating chemical molecule diagrams for lower level chemistry/ochem lab reports.


Platforms: Windows, Mac, Linux

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

R.I.S.E. is a state of the art engine and framework for the simulation and realistic image synthesis of natural phenomenon based on physics, biology and chemistry.


Platforms: Windows, Mac, Linux

gOpenMol is a tool for the visualization and analysis of molecular structures and their chemical properties. The program uses Tcl/Tk scripting engine and can thus be easily extended without modifying the kernel code. gOpenMol can also be extended by writing extensions using sharable objects...


Platforms: *nix

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

A collection of m-files aimed at learning and teaching about the principles of diffraction gratings. Some of these show a cross section of the geometry of a diffraction grating, a common illustration in textbooks of optics, spectroscopy, and analytical chemistry.Sliders on the figures allow...


Platforms: Matlab

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


Platforms: Windows, Mac, Linux