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Sudsy is a saponification calculator coded in Python. The CLI works fine, but the PyGTK version still needs some work...The interface is designed and it starts up, but some of the callbacks still need to be implemented. Let me know if you can help.
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.
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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.
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.
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
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).
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.
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
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.
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.
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.
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.
this is a small project which provides several mathematical function useful for a chemist or somebody working with mass specs.
The goal is to provide several cuda and c based functions which can be easily accessed using java, groovy and python.