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Add SASA mdakit to register #100
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Thanks for submitting this @pegerto, things are a little bit hectic right now with grant deadlines, one of the @MDAnalysis/mdakits-reviewers will try to review your pull request as soon as possible. |
hi @IAlibay Thanks for the update, no problem, this is not urgent. |
@MDAnalysis/mdakits-reviewers could someone take on the first round of review here - especially pinging @fiona-naughton |
hi @fiona-naughton @MDAnalysis/mdakits-reviewers, any progress on this one, regards. |
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Apologies for the delay @pegerto
I've added a few comments that would be nice to address before merging. The only thing I would strongly encourage / block on, is adding the extra references for FreeSASA if possible.
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This looks great, thanks so much for submitting this @pegerto !
Include basic SASA calculator for total surface and per-residue surface, with standard parameter approximation.