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Recipe: Sidechain Flipper 2.3
Created by Wipf 67 381
4.363635
Your rating: None Average: 4.4 (11 votes)

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Name: Sidechain Flipper 2.3
ID: 103041
Created on: Fri, 03/08/2019 - 04:58
Updated on: Sun, 03/10/2019 - 15:39
Description:

Based on V2 SidechainFlipper 2.2 by CharlieFortsConscience, this improved version determines the number of rotamers just before setting the rotamer in order to ensure that the snap index is always valid.



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Wipf's picture
User offline. Last seen 11 weeks 2 days ago. Offline
Joined: 10/06/2018
Groups: Go Science
== Changelog ==

Mar 2019: -- Version 2.3, release 1 --
Mar 2019: reduced output verbosity
Mar 2019: improved the Coprime() function which makes the recipe work better for proteins with fewer than 31 residues and gave it a more mathematical description
Mar 2019: fixed a bug which would have crashed the script when used on a protein with exactly 31 residues
Mar 2019: made the verbosity adjustable
Mar 2019: made the output more verbose
Mar 2019: removed a stray call to selection.SelectAll()
Mar 2019: moved the call to rotamer.GetCount() directly before rotamer.SetRotamer() in order to ensure that the rotamer index is always valid. Therefore save.Quickload has been moved to the end of the loop.
Mar 2019: added Dialog_ChooseLevel
Mar 2019: removed residue count parameter from FlipAllSidechains
Mar 2019: moved code into new function "FlipSidechain"
Mar 2019: renamed main procedure from "Go" to "FlipAllSidechains"
Mar 2019: some description texts rewritten
Mar 2019: removed start_from_best: if you want to start from the best solution you shall restore the best solution before starting this recipe (Undo: restore very best)
Mar 2019: replaced a loop for disabling the bands by band.DisableAll()
Mar 2019: reformatted the code
Mar 2019: -- Version 2.2 (recipe 31000) --

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Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
Supported by: DARPA, NSF, NIH, HHMI, Amazon, Microsoft, Adobe, RosettaCommons