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:
- Cheminformatics
- Computational chemistry
- Visualisation
- Scientific programming
- NumPy (interface to ATLAS, LAPACK), Python can interface to C/C++ and FORTRAN, matplotlib (graphing), VTK (3D visualisation, used by CCP1GUI)
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.
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:
I wonder how much work it would be to make python wrappers for the CDK...
ReplyDeleteWhat about cclib?
ReplyDeleteThanks 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)...
ReplyDelete@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.
ReplyDelete