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Don't worry about what anybody else is going to do. The best way to predict the future is to invent it. -- Alan Kay


Tuesday, 24 April 2007 22:01
Open Babel: The Open Source Chemistry Toolbox
Gnome Chemistry Utils

Brabosphere - Compilation and Installation
Macs in Chemistry Home

Web resources (info)
ChemSpider - Database of Chemical Structures and Property Predictions

chemsoc timeline - visual exploration of key events in the history of science with particular emphasis on chemistry created by artist Murray Robertson.
WebElements Periodic Table of the Elements
The Molecular Modelling Toolkit — Molecular Modelling Toolkit
Scientific computing: scipy/pylab (like Matlab)
? Molecular dynamics: MMTK
? Statistics: scipy, rpy (R), pychem
? 3D-visualisation: VTK (mayavi)
? 2D-visualisation: scipy, pylab, rpy
? coming soon, a wrapper around OpenBabel
? cheminformatics: OEChem, frowns, PyDaylight, pychem
? bioinformatics: BioPython
? structural biology: PyMOL
? computational chemistry: GaussSum
? you can still use Java libraries...like the CDK
Python for Chemistry in 21 days (pdf)

General Chemistry Online: FAQ: Simple compounds: Where do I find compound properties on the Web?
PyLab -
Open Chemistry - quantum chemistry codes, molecular dynamics, informatics and visualization.

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Last Updated on Tuesday, 25 February 2014 10:04