Search Results for "processing"

QXRD is software for the acquisition and analysis of X-ray data taken with 2 dimensional detectors. The software can drive a Perkin Elmer XRD series flat panel detector and can be remote-controlled via a socket interface, or directly from SPEC

ED Software project contains several programs used (mostly) for processing gas-phase electron diffraction (GED) experimental data.

Analyses and Interactive visualizations of the structures, functions and actions of biomolecules including molecular surface computation, and protein-ligand interface and protein-ligand docking where the ligand could a small compound, a nucleic acid, membrane and other proteins, written in C++/Qt/openGL/GLSL with more than 125,000 lines of codes. In addition to Qt, the only external library needed is GSL everything else is coded from the scratch.

PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work, please cite it as follows: Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, and Axel Schild, "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data", J. ...

Free and portable software for visualization and post-processing of results from Quantum Chemistry calculations. Oriented, but not limited, to satisfy the visualization needs from Lowdin [http://www.cucei.udg.mx/~robertof] and deMon2k.

GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.

Free, multi platform NMR processing application that reads Bruker and Varian files.

A Collection of STAR/CIF processing libraries and related tools, including sub-projects: AStar, TEStar and others...

Drchem is a set of various tools useful in my scientific work (I'm a chemist) e.g. GPC calculations, bibliography managment, some of perl scripts helpful in plots/graphs processing.

The aim of the project is to provide open source collection of algorithms in the field of spectroscopy: data handling and processing, modeling and artificial intelligence tools.

nmrproc shall be an NMR (nuclear magnetic resonance) data processing application supporting many file formats, a highly intuitive hence easy-to-use interface for routine NMR spectrum processing and generation of publication quality spectra.

The program fuses 2 sets of molecules. It tries different relative positions of molecules before binding them, so that there is no or minimal intersection in the resulting molecule. The atom to be fused in a molecule is labeled with an R symbol.

ezData is a cross-platform data processing program designed for data acquired from chromatography, CE, spectroscopy, and other data in need of peak-definement, data comparison, graphic viewing, and formated data report. (based on wxWidgets)