The BinBase Database system was created to provide an accurate and fast solution for the analysis of thousand of Chromatograms and to create a library of compounds. Better known as Bins.
The system is so designed that it can be easily extended and adapted for your specific problems.
You also
... [More] have the possibilities to use it in different runtime configurations like:
* using it as standalone system
* using it with a cluster
* using it with setupX as meta information provider
* using with a custom meta information provider
BinBase core part is now available in the svn. Websites are down to server error and we are working on it! [Less]
Provide the chemical world with a frontend for entering and managing chemical data. This frontend will be made with the Eclipse Rich Client Platform. Additionally a Server component will be developed for storing and retrieving the data.
OpenChrom offers an open source alternative to the ChemStation from Agilent Technologies to analyze mass spectrometric chromatographic data. Its focus is to handle data files from different LC/MS, GC/MS systems and vendors such as (*.D) chromatograms from Agilent, Finnigan ITS40 (*.ms) and ITDS
... [More] (*.dat), NetCDF (*.cdf), MzXML (*.mzxml), CSV (*.csv) and other formats. Preprocessing steps are supported by applying filter, for instance to remove certain ions (m/z) such as nitrogen (28) or water (18). Classifier allow to characterize chromatograms. Extensions are appreciated and can be easily integrated since OpenChrom is open source and uses a modular and flexible approach, which allows other developers to implement their own methods, algorithms, classifier, filter, detectors or integrators. [Less]
The Open Chemistry project is a collection of open source, cross platform libraries and applications for the exploration, analysis and generation of chemical data. The project builds upon various efforts by collaborators and innovators in open chemistry such as the Blue Obelisk, Quixote and the
... [More] associated projects. We aim to improve the state of the art, and facilitate the open exchange of ideas and exchange of chemical data leveraging the best technologies ranging from quantum chemistry codes, molecular dynamics, informatics and visualization. [Less]
Avogadro is an open-source molecular editor. We are currently developing the next generation of the Avogadro application and libraries. The library component has now been split into several smaller, focused libraries with finer-grained dependencies so that rendering code can be used without required
... [More] Qt, or general 2D widgets can be reused without requiring OpenGL. [Less]
relax is a program designed for the study of molecular dynamics of organic molecules, proteins, RNA, DNA, sugars, and other biomolecules through the analysis of experimental NMR data. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE
... [More], reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model or ensemble analysis and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, and the investigation of stereochemistry. [Less]
Open source steam property routines for C/C++. Implements the IAPWS-IF97 and IAPWS-95 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Python, LabView and ASCEND.
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