Volatility 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.

GDIS is a scientific visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures. It is in development, but is nonetheless quite functional. It has the following features: * Support for many common file formats (CIF, PDB, XTL, XYZ, and many...


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

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.


Platforms: Windows, Mac, Linux

Java library for chemistry and crystallography information.


Platforms: Windows, Mac, Linux

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

The program computes the number of equilibrium stages for a binary ideal mixture with relative volatility equal to 2.45. The feed is a two phase mixture with a feed quality is equal to 0.85. The distillate, feed and bottom mole fractions are 0.9, 0.5 and 0.1, respectively. The reflux ratio is...


Platforms: Matlab

RiskMetrics.m: Estimates the univariate or multivariate RiskMetrics. USAGE: rm = RiskMetrics(data,alpha) INPUTS: data = ( m x n ) vector lamba = the scale parameter method = Univariate or Multivariate OUTPUTS: rm = ( m x n ) volatility vector for the univariate case or an [( n x n )x m]...


Platforms: Matlab

One must input to a dialog box Antoine's constants, Wilson binary interaction parameters and liquid molar volume of any binary mixture of his choice. The program computes and plots activity coefficients, relative volatility and VLE diagram.


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