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Free Organic Chemistry Analysis and Visualisation Tool; Chemical formula editor, calculation of threedimensional molecular structures, high-quality realtime rendering, ...
The Xtal System is a comprehensive suite of small molecule structural solution, refinement and analysis software, supporting both X-ray, neutron and electron diffraction data. It runs on both Unix and MS Win32 platforms and uses tcl/tk graphics.
Databases to aid Metabolomics projects providing storage functionality for raw and preprocessed data, and integration with existing data analysis environments.
This is a continuation of the OpenGamma project by Marcelo Maduar with his permission. It is for gamma ray (radiation) spectroscopy and isotope identification. It accepts output files from several types of MCA's. Real time input will be added.
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PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.
ChemAzTech is a Web chemistry software (for Linux server) connected to a MySQL database (L.A.M.P. software) which is storing molecules. Manage your chemical database, with product's properties. Draw, edit molecules and record it !
Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
The repository has been moved to: https://github.com/wojdyr/fityk. Fityk is nonlinear curve-fitting and data analysis software. It is specialized in fitting peaks (bell-shaped functions like Gaussian, Loretzian, Pearson7, Voigt) to experimental data.
MOPlot - visualization program for fast Molecular Orbitals Plotting (and other stuff - please, read the full description) from the outputs of the Gaussian 09-94, Molcas, Gamess/US, Firefly quantum chemical calculation packages.
A framework to support scientific experiments: acquiring, visualizing, analyzing, and managing experimental data. Initially developed to support the experimental process on two beamlines at the Canadian Light Source synchrotron (lightsource.ca).
Methods and testing of methods for automatic analysis of in situ cyclic
voltammetry data.
This, at least initially, is the code from my masters thesis, which was
done as a contribution to a larger project called Aevum. Aevum is being
developed at t
Protein Data Bank transformed into an SQL database with a very powerful search engine and a rich web interface. The engine combines chemical, sequence and 3D structure searches. The interface provides statistics, sequence and 3D structure alignments.
Java Data Processing Project aims to manipulate text file containing scientific data such as time/intensity scan or spectrum. Jdpp provide large flexibility to read all possible time duration and date format. It is originally design to treat MS data.
MGFp is open parser implementation for the Mascot Generic Format (MGF). It uses bison/flex to define a formal grammar and provides the necessary C++ adapter classes. The software is provided under a BSD license.
Development on SF.net has ceased. You can find the project at http://kirchnerlab.github.com/libmgf/
--UPDATE-- New Version is now integrated in the official PyMOL plugin repository! --UPDATE--
The BNI (Beyond Normal Interaction)- Tools is a plug in for the PyMOL molecular visualization system which adds additional functionalities and presets to the PyMOL GUI and also adds useful extended commands.
EXTREMA is an interactive program with publication quality graphics and mathematical analysis capabilities. EXTREMA can be GUI and/or command driven. The command language includes conditional branching, looping and subroutine calling constructs.
The Blue Obelisk is a group of scientists driven by a belief in Open Source, Open Standards and Open Data, expressed in code, data, algorithms, specifications, tutorials, demonstrations, articles and anything that helps get the message across.
primeHandle is a set of data management tools in support of the PrIMe Initiative (http://primekinetics.org). primeHandle includes graphical user interfaces for searching through data collections, editing and submitting data to the PrIMe Data Depository.