On 16/05/2024 01:51, Lucas Bleicher wrote:
--
Dear all,
I've been outside of the field for a few years (I have very fond
memories of the 2008 Crystallographic Computing School, but did a lot
of different stuff since then), but I'd love to come back and figured
this would be the best place to ask - what are the go-to resources
today for those who want to write code for crystallography? I remember
back then the people involved in Phenix were developing open source
libraries at the time. I'm aware Biopython does some stuff regarding
coordinates, but as far as I'm aware not what I would need to, for
example, writing simple code that would read a PDB and mtz and
calculate real space fit for an aminoacid, or generating symmetry
neighbours from a asymmetrical unit PDB and its space group. How are
people doing things like that in 2024?
Python is popular for this sort of thing:
GEMMI: https://gemmi.readthedocs.io/en/latest/
CCTBX: https://cctbx.github.io/
Clipper-Python: https://pypi.org/project/clipper-python/
libcootapi:
https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/docs/api/html/
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