Add NMR data model, integration with EnzymeML, and peak assignment features - #13

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data-model-refactor

Commits on Mar 14, 2026

Initial commit
torogi94
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1b8f283
Minor changes
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d15d298
Implement IdentityAssigner for one FID object
torogi94
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9a85080
Update generate_api.yaml
torogi94
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b67d327
Update generate_api.yaml
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8a76be5
Update generate_api.yaml
torogi94
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d90ad72
Update generate_api.yaml
torogi94
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0ab36e6
Update generate_api.yaml
torogi94
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59c1b4a
Implement IdentityAssigner for entire FIDArray
torogi94
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c85239d
Update data model
torogi94
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b70add9
Minor bug fix
torogi94
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2391d9d
Add interface with EnzymeML
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c545190
Update IdentityAssigner
torogi94
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bdd6e4d
Update generate_api.yaml
torogi94
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d08af42
Update generate_api.yaml
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4ee3f87
Update generate_api.yaml
torogi94
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c13f22d
API update

sdRDM Bot
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torogi94
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c4c6581
Remove Citation info from data model
torogi94
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2d387b3
API update

sdRDM Bot
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torogi94
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3e30e03
Remove depricated data model
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3c14d2e
Add apply_to_enzymeml() method
torogi94
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add1653
Update plotting.py
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5f410a6
Restructure data model & reflect changes in lib
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7d7c681
Delete .vscode directory
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21cb773
Update from sdRDM to md-models
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bbb5a64
Temporarily remove conc. calculation
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6f90e1d
Revert linting changes
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5516fe3
Update regular and add optional requirements
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197b11c
Add graceful handling of optional imports
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181aa25
Fix recurring typo in pyenzyme import error
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e914f34
Remove deprecated data model linking
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019cead
Add None check for new FidArray properties
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fbba325
Fix various bugs
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b900742
Update requirements.txt
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f22484a
Update data_objects.py
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e405a07
fix: Fix `Fid.baseline_correct()` and `FidArray.baseline_correct_fids()`

jmrohwer
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torogi94
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27e0050
Add measurement handling (#14)
torogi94
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9c40f07
Rework data handling (#15)
torogi94
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ca5f770
update ruff.toml

jmrohwer
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torogi94
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0847fac
fix data_model.setter ; formatting fixes

jmrohwer
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torogi94
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7ee4df8
Fix `FidArray.save_to_file()` when deleting data model

jmrohwer
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torogi94
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47bb361
rework calibrate() widget not to make use of asyncio.Future()

jmrohwer
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torogi94
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0810d6f
revert @data_model.setter changes as data_model is now deleted during save, not set to None

jmrohwer
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torogi94
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bd381c7
fix pyenzyme imports, update dependencies

jmrohwer
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torogi94
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faaea7b
Upgrade to pyenzyme v2
torogi94
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50f06aa
Add t0 handling (#18)
torogi94
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46173be
Fix copy() error in plotting.py
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c2b6398
Add explicit super init to FidArray
torogi94
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f57ca3f
Update range handling in Fid (#20)
torogi94
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e96ff4d
Add attribute checks for data model existence
torogi94
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c797d04
Fix faulty argument to T0Adder widget
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0f097ec
Add data model test suites
torogi94
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ca89e34
Add data model property unit tests + fixes
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787d7bb
Fix parameter mapping to data model
torogi94
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19624c0
Add proper single NMR in array edge case handling
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27ef6e3

Commits on Mar 18, 2026

Update references to deprecated PyEnzyme features
torogi94
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976e7a7
Add unit tests for new features
torogi94
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09c56f3
Replace double ticks with single ticks
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ef864a4

Commits on Mar 20, 2026

Add documentation for new features
torogi94
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b0f9b30

Commits on Jun 23, 2026

Commits on Jun 24, 2026

remove License from classifiers
jmrohwer
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edd6626
fix nmrglue dependency
jmrohwer
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4c67c68
fix nmrglue dependency
jmrohwer
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070a27b
fix numpy 2.4 deprecation bug and various typos
jmrohwer
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5183f3b
fix more imports when pyenzyme is not installed
jmrohwer
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848ac6e

Commits on Jun 25, 2026

update Anaconda and CI build scripts
jmrohwer
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2e3380c