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Makes haddock3 restraints subcommands available as web service #841
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hi Stefan, I would also expose the other endpoints ( |
…from_active() in api and ws/cli
Pdb 4g6k with chain L or H selected did not render in ngl, solved by using alternate pipeline
…ped base64 encoded strings
Other restrain endopoints added and also added a preprocess_pdb endpoint. |
@rvhonorato could you have a look at the web service code. |
hey @sverhoeven I'm out of the loop about the purpose of this. The code lgtm tho |
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hi @sverhoeven , I checked the function. Moving the guts to the shared library makes sense irrespectively of this PR.
@mgiulini could this PR be merged? Then I can update the deployments in https://github.com/i-VRESSE/haddock3-webapp to use the main haddock3 branch. |
hi @sverhoeven no problem for me, but I see it fails the |
FYI i've been working on this: https://github.com/rvhonorato/haddock-restraints to add all these functionalities to the frontend via rust/webassembly and also to serve as the base for the GenTBL service. Seems like it overlaps a bit with this here. |
Yes, it's written in the error message:
We should figure out a way that external contributors can also run these, but since our continuous integration pipeline is just for show I've added a conditional: #904 @sverhoeven could you please rebase? |
thanks @rvhonorato , checks are green now. |
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tox
tests pass. Runtox
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examples execute without errors. Insideexamples/
runpython run_tests.py -b
In the haddock3 webapp I want to make a restraints file (*.tbl) from a list of active residues in 2 models/structures/molecules.
I decided not to replicate that algorithm or have a complicated shell script behind a generic web service, but make the web service part of haddock3 repo. As the web service only exposes endpoints that are quick and do not need cns.
With this PR you can do
This have the Swagger UI running at http://127.0.0.1:5000/docs#/