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Nuclinfo Major Pair and Minor Pair overhaul (#3735)
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* add major pair and minor pair classes with optimized distance calculations to nucleicacids module
* partially completes #3720
* refactor to use new select_strand_atoms static method
* use typealias for union[residue, reiduegroup]
* deprecate  List[Residue] as input for WatsonCrickDist (remove in 3.0.0): use ResidueGroup
* refactor results dict and clarify result structure in docs:
  - use results.distances
  - deprecate results.pair_distances for WatsonCrickDist (remove in 3.0.0)
* add tests (match the old nuclinfo ones)
* refactor previous tests to use pytest approx
* update CHANGELOG

---------

Co-authored-by: Alia <[email protected]>
Co-authored-by: Oliver Beckstein <[email protected]>
Co-authored-by: Irfan Alibay <[email protected]>
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4 people authored Oct 10, 2023
1 parent 427f1a7 commit 18372f1
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12 changes: 11 additions & 1 deletion package/CHANGELOG
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Expand Up @@ -15,7 +15,7 @@ The rules for this file:

-------------------------------------------------------------------------------
??/??/?? IAlibay, ianmkenney, PicoCentauri, pgbarletta, p-j-smith,
richardjgowers, lilyminium
richardjgowers, lilyminium, ALescoulie

* 2.7.0

Expand All @@ -29,6 +29,8 @@ Fixes
* Fixes hydrogenbonds tutorial path to point to hbonds (Issue #4285, PR #4286)

Enhancements
* Add faster nucleic acid Major and Minor pair distance calculators using
AnalysisBase for updated nucleicacids module (Issue #3720, PR #3735)
* Adds external sidebar links (Issue #4296)
* Updated lib.qcprot.CalcRMSDRotationalMatrix to accept either float32 or float64
inputs (PR #4273, part of #3927)
Expand All @@ -48,10 +50,18 @@ Changes
replacing the now deprecated `xdrlib` core Python library
(PR #4271)
* ConverterBase class moved from coordinates/base.py to converters/base.py (Issue #3404)
* Results for WatsonCrickDist nucleic acids analysis are now stored in
`analysis.nucleicacids.WatsonCrickDist.results.distances` (Issue #3720, PR #3735)

Deprecations
* coordinates.base.ConverterBase has been deprecated and will be removed in 3.0.0;
use converters.base.ConvertBase instead (Issue #3404)
* In `nucleicacids.WatsonCrickDist`, accepting lists of `Residue` objects was deprecated
in favor of using `ResidueGroup`: using `List[Residue]` will be removed in release
3.0.0; instead use a `ResidueGroup` (Issue #3720, PR #3735)
* In `nucleicacids.WatsonCrickDist` the result `results.pair_distances` was
deprecated and will be removed in 3.0.0; use `results.distances` (Issue #3720,
PR #3735)


28/08/23 IAlibay, hmacdope, pillose, jaclark5, tylerjereddy
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