Chemistry Conversions

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...

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

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

RPN Scientific Calculator is a calculator with many mathematical functions, mathematical and physical constants, units conversions and memory registers. Utilizes stack based postfix style architecture.


Platforms: Mac

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

About ICCTool Allows checking ICC color conversions between different input and output colourspaces. Handles both RGB and CMYK for input and output. Displays result in output colourspace as well as Lab. Uses the same Serendipity CMS as found in BlackMagic and MegaRIP.


Platforms: Mac

Grab music from any audio CD free and convert it fast to various audio formats with IQmango Audio CD Ripper! Besides high quality conversions to MP3, AAC and OGG this fantastic simple program provides lossless converting to FLAC and WAV audio formats. Clear interface of IQmango Audio CD Ripper...


Platforms: Windows, Other

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

Free WMA to MP3 Convert Wizard is a completely free WMA to MP3 converter program, which supports batch conversions with many options, wide choice of available bitrates, high quality results and very fast encoding. In addition, you can also use it to extract audio from WMV, AVI, and MPEG files....


Platforms: Windows, Windows 7

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

Conversions of these routines into Matlab.From:http://pubs.usgs.gov/of/1995/ofr-95-0077/o...77.htmlAnderson, W.L, 1983, Fourier cosine and sine transforms using lagged convolutions in double-precision (Subprograms DLAGFO/DLAGF1): U.S. Geological Survey Open-File Report 83-320, 38 p. 026 DLAGF0/...


Platforms: Matlab

There are 23 different functions performing basic orbital operations (Hohmann tx, inclination and node changes, orbital parameter conversions, ground tracks, orbit plotting, etc.). Some of these functions are still rough, so please provide feedback. These functions are basically how I did all of...


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

MATLAB is one of the best pedagogical software tools to illustrate and visualize concepts in engineering programs. Considering the vast influence of this software on control engineering, teaching "MATLAB & Simulink for Dynamic System Analysis & Control" is of paramount importance in undergraduate...


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