Hello Cctbx and Phenix developers,
as you know, extended CCD codes arrive this year. I'm looking into examples
https://github.com/wwPDB/extended-wwPDB-identifier-examples
and thinking what's the best way to convert such files to PDB.
Do you plan anything in this matter, like it was done with
https://cci.lbl.gov/hybrid_36/ in the past?
Tentatively, I'm thinking about mapping residue names in the HETNAM record.
For example, BB87Q would be mapped to a "3 letter code" that code
would have a special character to make it different from normal
3-letter codes (let's say '%', or maybe '+' or '_' - I don't have a
strong preference), and the original CCD code would be given in
columns 72-79 of HETNAM that are currently unused:
HETNAM BB% PHOSPHOSERINE [...] BB87Q
Hi All,
Sorry for the intrusion, the Github page suggests contacting the devs on
the mailing list before making a pull request.
I ran into some minor issues building fable and was wondering if it's worth
submitting a pull request.
- invalid pre-processor directive (fixed upstream at boost
https://github.com/boostorg/thread/issues/364)
- Invalid python API call ( fixed upstream at boost here
https://github.com/boostorg/python/pull/344)
- Need to install python.h : This one seems tricky as it varies between
platforms and it's probably not a 'you problem'. Maybe add a line to the
setup documentation. Interestingly it needs to be installed on the host
machine, not in the conda venv.
Kind regards
Nic Gould
