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our entire universe; minuscule spec in gigantic multiverse which is mostly lethal.

There is no honest way to explain it because the only people who really know where it is are the ones who have gone over. But the edge is still Out there. Or maybe it's In.
--Hunter Stockton Thompson


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