Chem
Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC and Q-Chem computational chemistry packages.Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation...
Platforms: *nix, C/C++, BSD
License: Freeware | Download (59): Gabedit Download |
Plots the contours of a function defined on an unstructured triangular grid directly, without the need to interpolate back onto a Cartesian array.I have attempted to replicate much of the functionality of the regular "contour" function.Type "help tricontour"Type "contourdemo" for some examplesYou...
Platforms: Matlab
License: Freeware | Size: 348.16 KB | Download (40): Contours for triangular grids Download |
ICE Cafe is a software for viewing sequence chromatgram, and measuring peak intensity of each peaks. ICE Cafe is firstly developed for the purpose of detecting RNA Editing using ICE method. However, ICE Cafe also can be used when one uses conventional RNA Editing detection method in which...
Platforms: *nix
License: Freeware | Size: 41.83 MB | Download (37): ICE Cafe for Linux Download |
MTASC is the first ActionScript 2 Open Source free compiler. MTASC project can compile large number of .as class files in a very short time and generate directly the corresponding SWF bytecode without relying on Macromedia Flash or other tools. You can download it now and please read the...
Platforms: *nix
License: Freeware | Size: 296.96 KB | Download (99): MTASC Download |
A Mass Spectrometer B and Y ion labeling software for proteomics researchers. Peptide sequences can be read from a library and b and y ions will be calculated and sequence can be manipulated by the user (chem. mod. or amino acid mod.)
Platforms: Windows, Mac, Linux
License: Freeware | Size: 102.16 KB | Download (47): Proteomic Mass Spectrometer Interface Download |
This tool enhances signal detection for broad-mass TOF spectra by accounting for changing peak width and providing peak-shape-dependent filtering capabilities. A set of input TOF spectra is processed to produce aligned peak list and array of corresponding signal intensities. Signal processing...
Platforms: Matlab
License: Freeware | Size: 3.38 MB | Download (41): TOFsPRO toolbox Download |
In this submission we present the code of the Replacement Method (RM) [1-4] and Enhanced Replacement Method (ERM)[5], that were proposed some time ago by our group. Both methods produce linear regression QSPR-QSAR models that are quite close the FS (full search) ones with much less computational...
Platforms: Matlab
License: Freeware | Size: 215.04 KB | Download (47): QSAR/QSPR Search Algorithms Toolbox Download |
The m-file overlap_integral.m calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock (J. Chem. Phys., 41:3453, 1964). This function requires the MATLAB Symbolic Toolbox in order to run correctly. The m-file...
Platforms: Matlab
License: Freeware | Size: 102.4 KB | Download (52): Franck-Condon Overlap Integrals Download |
Solve for the transient stage compositons in an ideal binary distillation column using ode45.Source: (c) 1997 B. Wayne Bequette - 24 Jan 1997 revised 31 Dec 96http://www.rpi.edu/dept/chem-eng/WWW/facul.../MATLAB/mod_10/Modified by Giovani Tonel (giovani.tonel@ufrgs.br) October 2006
Platforms: Matlab
License: Freeware | Size: 10 KB | Download (45): Dynamic Distillation Column Download |
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
License: Freeware | Size: 10 KB | Download (51): Residue Curve Map for Homogeneous Reactive Quaternary Mixtures Download |