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Add an option to restrain non-canonical NA pairs #1397
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CNSImprovements in the CNS engineImprovements in the CNS enginecommunityFeature requests / contribution / issues from usersFeature requests / contribution / issues from usersenhancementImproving something in the codebaseImproving something in the codebasem|emrefemref moduleemref modulem|flexrefflexref moduleflexref modulem|mdrefmdref modulemdref moduleplanned-long-termIssues that will be eventually done, used to mark issues as TODO itemsIssues that will be eventually done, used to mark issues as TODO items
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CNSImprovements in the CNS engineImprovements in the CNS enginecommunityFeature requests / contribution / issues from usersFeature requests / contribution / issues from usersenhancementImproving something in the codebaseImproving something in the codebasem|emrefemref moduleemref modulem|flexrefflexref moduleflexref modulem|mdrefmdref modulemdref moduleplanned-long-termIssues that will be eventually done, used to mark issues as TODO itemsIssues that will be eventually done, used to mark issues as TODO items
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Desired feature/enhancement
Add a new parameter, similar to
dnarest_on, but to restraint non-canonical nucleopairs, spesifically most common ones: G-U, G-A, A-U and G-A.Motivation
Requested by @vcojocaru
Description
The idea is to have an autoamatic way to create restraints for the non-canonical nucleopairs.
In pripciple, the algorithm shold be very similar to what
src/haddock/modules/refinement/flexref/cns/dna-rna_restraints.cnsdoes for Watson-Crick base pairs - automatically pick true distances from structure, set upper/lower margin to 0.05.And to make this accessible via a separate parameter, e.g.
nc_narest_on, where “nc” stands for "non-canonical”.Additional context
I am not yet certain if there is a point in working on adding various dihedral angle restraints. In any case, I neet to start with distance restraints; (there was a second point I am not sertain about, but I cannot remember what is was)