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Jhsmit / PyHDX

Derive ΔG for single residues from HDX-MS data
http://pyhdx.readthedocs.io
MIT License
28 stars 12 forks source link

Enlarge dG limits #361

Open Shakrim opened 2 weeks ago

Shakrim commented 2 weeks ago

Hi Jochem,

would be possible to enlarge dG_limits in make_dict function form {"start": 10, "end": 50} to {"start": -10, "end": 50}. I wanted to simulate the calculation of the D-uptake of a peptide, given the parameters of the Linderstrøm-lang model in peptide app. But hard limit is 10-50 KJ/mol. We have initial dGs calculated from previous experiment having negative values. Shall I create pull request? I push the branch for review? Thank you for considering.

Jhsmit commented 2 weeks ago

Hi, yes if you have code for PR that would be very welcome

Shakrim commented 2 weeks ago

Could you grant me access to be able push my branch for PR?

Jhsmit commented 2 weeks ago

If you have a fork of PyHDX then you should be able to make a PR from there In short the procedure is 1) make a fork 2) clone the fork, make a branch and commit your changes to the branch 3) push your changes to your fork and then make a pull request upstream (on this repo)

There is more information here: https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started