[RFS] libpdb-redo
Finally I'm reaching the more interesting software I'd like to
contribute. This library contains a lot of code that is shared among the
various programs created for PDB-REDO ( https://pdb-redo.eu )
The library contains code to create map files from MTZ and structure
files. Distance maps, bond maps, a real space minimizer, ramachandran
information and some symmetry operations (loop over all possible
symmetry copies of an atom e.g.).
The bond information is based on the CCD information but has been
compressed in the Debian package to keep the package small. I could have
done the same as in libcifpp, adding an update script and such, but I
though that this was a bit too much for this first release. The upstream
contains a tool to generate the compressed bond info file out of a CCD
components.cif file.
This library depends on libnewuoa which was accepted but is not on the
server yet. Therefore I could only test it with sbuild, not with gbp
buildpackage. So I guess it will have to wait here a bit.
Any suggestions for improvement are welcome of course.
regards, -maarten
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