Friday, 21 March 2008

Python - the scripting language of chemistry

Python is a cross-platform scripting language which is easy to learn, and encourages readability and elegant code. If you're a chemist, it's also the most widely-used scripting language out there:Leave a comment below if you feel I've missed something. Here are some dated but related links: ChemPython.org, the text of Andrew Dalke's talk from PyCon 2004, and Python for Chemistry in 21 Minutes.

4 comments:

Egon Willighagen said...

I wonder how much work it would be to make python wrappers for the CDK...

Karol said...

What about cclib?

Tom said...

Thanks for some useful links there. Hello, by the way - we met briefly at the CCP1 do the other week. I'm looking forward to playing around with Pybel but slightly miffed to find that OpenBabel doesn't seem to support the file format we've rashly chosen to save all our structures in (skc)...

baoilleach said...

@tom: It was good to meet you Tom. Hope you got something out of it. Regarding skc, there's a feature request for it, but no-one has written a reader, I'm afraid.