Showing 130 open source projects for "open"

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  • 1
    PyChemEq is an Open Source project which goal is to simulate chemical equilibrums. It provides classes (that are the project's "kernel" ) and a user interface using PyGtk and Glade. The whole project will be written in Python.
    Downloads: 0 This Week
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  • 2
    IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be
    Downloads: 7 This Week
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  • 3
    WebBabel is a python web application using OpenBabel to convert files from one format to another. It runs under Windows, Mac or Linux on your desktop, workstation or laptop. It uses the Jmol (or Marvin) viewer to show the structures being converted.
    Downloads: 0 This Week
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  • 4
    easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks. finals drawings can be saved as png or pdf files.
    Downloads: 0 This Week
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  • 5
    This is the first force-matching software published with the ability to do general coarse-graining for molecular systems.
    Downloads: 0 This Week
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  • 6
    Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.
    Downloads: 0 This Week
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  • 7
    QMcBeaver is an object-oriented program to perform Quantum Monte Carlo calculations on atoms and molecules. It is designed to be easy to modify, allowing new ideas to be quickly implemented.
    Downloads: 0 This Week
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  • 8
    This project going to develop a thermodinamical server for chemical simulation, equip design, scientific module for other aplication or chemical education. Also the thermo server is developed to complete the project of chemical simulation Sim42.Spanish
    Downloads: 4 This Week
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  • 9
    This project is A Mitochondrial OxydoReduction Simulation System. It consists of two linked projects: a program for displaying and analysing large biomolecular systems (Floral) and a multi-agent simulator for biomolecular oxydoreduction systems (AMORSS).
    Downloads: 0 This Week
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  • 10
    BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
    Downloads: 0 This Week
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  • 11
    pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python. (This project was not developed for a long time: It will be soon moved in a new project currently developed)
    Downloads: 0 This Week
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  • 12
    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.
    Downloads: 4 This Week
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  • 13
    A drawing program for chemical structure formulas, in the vein of chemtool, BKChem, EasyChem, or Xdrawchem.
    Downloads: 0 This Week
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  • 14
    CT8K is an experimental quantum chemistry program intended to bring state of the art methods to the desktop PC
    Downloads: 0 This Week
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  • 15
    A repository of Python extension scripts for use with the Sparky (http://www.cgl.ucsf.edu/home/sparky) NMR assignment package. No packaged releases yet, but there are scripts in the Sourceforge CVS@ http://sparkyscripts.cvs.sourceforge.net/sparkyscripts
    Downloads: 0 This Week
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  • 16
    A tool to calculate atoms exposition to a probe in a three dimensional molecule structure.
    Downloads: 0 This Week
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  • 17
    XD-shell - is a shell (console) interface to XD program which deals with experimental electron density refinement.
    Downloads: 0 This Week
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  • 18
    PyDespike is a cross platform (Windows, Mac, Linux) program written in Python using the PyQt and PyQwt libraries used to graphically process (despike) raman or other spectroscopic data in an efficient manner.
    Downloads: 0 This Week
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  • 19
    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.
    Downloads: 0 This Week
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  • 20
    defunct
    Downloads: 0 This Week
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  • 21
    Frowns is a chemoinformatics system written almost entirely in python.
    Downloads: 0 This Week
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  • 22
    ABE is a small, fast and convenient program for visualizing and modeling experimental bioassay data. The data can be modeled using either polynomials or a more specific four-parameter model based upon the standard, sigmoidal dose-response curve.
    Downloads: 1 This Week
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  • 23
    Real-time data visualization. Graphically view your data as it's being generated. Peakster is a very intuitive GUI written entirely in Python, which monitors data at regular intervals and uses gnuplot to render 2D, 3D and superimposed plots.
    Downloads: 0 This Week
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  • 24
    The RNA Ontology Consortium proposed a translation the RNA backbone angles to 46 clusters ('suites') and hence unique names. This project calculates the suites from RNA 3D structures, and to search on a Java-based index structure of known folds.
    Downloads: 0 This Week
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  • 25
    This a python based Molecular simulator in the first stages of devlopment,right now the little simulator engine is capable of: viewing of .MOL files with rendering ,Analyses of bend length,Calculation of Energies
    Downloads: 0 This Week
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