On 24/01/12 04:46, Yuri Pompeu wrote:
Hello Everyone,
I want to play around with some coding/programming. Just simple calculations
from an input PDB file, B factors averages, occupancies, molecular weight, so
forth...
What should I use python,C++, visual basic?
thanks
Yuri,
My 2c...
It depends what you want. If you want to gain experience programming
then go ahead, write a PDB parser in whatever language you like: awk,
python, perl, C++... (I'd suggest nothing proprietary).
If you want to produce programs that will work for others and in 5 years
from now - when the PDB format is burnt and buried - that will be
useless of course. I'd suggest (as others) using cctbx or mmdb (which
is what the professionals use).
Or, dare I add, you could use the coordinate interface exposed in Coot
and write a plug-in.
Musing: I have been toying with the idea of adding boost to Coot
dependencies. Boost has grown on me. I think that it would be useful
to have a Boost.Python-based wrappers to mmdb and Clipper.
Paul.
