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(Work in progress) Validation report data from CIF (RO-3699) #60

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(Work in progress) Validation report data from CIF (RO-3699) #60

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2f9d941
New methods to handle Q-scores
aliciaaevans Jan 13, 2023
b40f8cc
Undo autoformat changes
aliciaaevans Jan 18, 2023
6bf3e31
Generalize to support multiple validation report values
aliciaaevans Jan 26, 2023
4f9100c
fix q-score values
aliciaaevans Jan 26, 2023
de99f1b
refactor to support public mmcif_pdbx_vrpt.dic
aliciaaevans Feb 13, 2023
2412491
Merge branch 'master' into dev-q_score
aliciaaevans Mar 27, 2023
223cc35
Merge branch 'master' into dev-q_score_aae_temp
aliciaaevans Mar 27, 2023
0dbb31d
Merge branch 'dev-q_score_aae_temp' into dev-q_score
aliciaaevans Mar 27, 2023
d892a56
remove redundant code when getting local validation data
aliciaaevans Apr 26, 2023
1d151a7
populate feature_positions_beg_comp_id
aliciaaevans Apr 26, 2023
0cbffd8
Updates for existing validation data to come from CIF instead of XML,…
aliciaaevans Apr 28, 2023
e2d9b95
line wrapping and exclude nonpolymer for now
aliciaaevans May 3, 2023
48b79a0
only populate validation data in instance_feature_summary and instanc…
aliciaaevans Jun 2, 2023
ee81176
Remove deprecated method
aliciaaevans Jun 2, 2023
e0136fe
Merge branch 'master' into dev-q_score
aliciaaevans Jun 7, 2023
f6d006e
Merge branch 'master' into dev-q_score
aliciaaevans Jun 7, 2023
87b2b7d
coverage for nonpolymer instance feature summary
aliciaaevans Jun 7, 2023
7457128
Move all validation into validation feature methods
aliciaaevans Jun 30, 2023
a333422
Fix linting issues
aliciaaevans Jun 30, 2023
d78f9b6
min/max for validation summary
aliciaaevans Jul 3, 2023
c025faf
Improve file history description
aliciaaevans Jul 3, 2023
a7a96b2
Fix PDB_MODEL_NUM to match schema's enum
aliciaaevans Jul 5, 2023
1968dfc
Only get validation data for polymer and nonpolymer
aliciaaevans Jul 6, 2023
355bb09
Merge branch 'dev-q_score' into dev-vrpt
brindakv Sep 24, 2024
a65b206
Merge pull request #81 from rcsb/dev-vrpt
brindakv Sep 24, 2024
12e6ad9
Support loading new validation data for polymers and nonpolymers from…
brindakv Dec 13, 2024
2c80cbb
Merging master
brindakv Dec 13, 2024
5aa736f
Allow for null occupancy values
brindakv Dec 16, 2024
ceda441
Turn off features for non-polymers and remove duplicate features for …
brindakv Dec 18, 2024
7375c46
Turn off validation features for non-polymers, remove duplicate valid…
brindakv Dec 19, 2024
da2785f
Update history and version
brindakv Dec 19, 2024
27f50a0
Update DictMethodEntityInstanceHelper
brindakv Dec 19, 2024
dcbf049
Update DictMethodEntityHelper to handle slice
brindakv Dec 19, 2024
9b15cee
Address linting issues
brindakv Dec 20, 2024
531b22c
Fix linting issues
brindakv Dec 20, 2024
73bd0a6
Fix erros
brindakv Dec 21, 2024
b34dfa1
Add method to filter pseudo empty vrpt records
brindakv Dec 23, 2024
442edb4
Update filterPseudoEmptyVrptRecords to remove information from non-re…
brindakv Dec 23, 2024
fdab6c5
Enable caching local validation data
brindakv Dec 31, 2024
a5b6eda
Fix typo
brindakv Dec 31, 2024
9afd548
Better handling of vrpt data for entries with multiple models
brindakv Jan 1, 2025
871ae4a
Fix buildInstanceValidationFeatureSummary for missing features
brindakv Jan 2, 2025
0460b96
Update vrpt methods
brindakv Jan 2, 2025
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3 changes: 2 additions & 1 deletion HISTORY.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -137,4 +137,5 @@
Remove NeighborInteractionProvider from DictMethodResourceProvider, since will now be calculating interactions on the fly
20-Aug-2024 - V1.26 Add support for accessing target cofactor data from MongoDB
27-Aug-2024 - V1.27 Update order of CARD resource cache loading
9-Dec-2024 - V1.28 Update Azure pipelines to use latest macOS, Ubuntu, and python 3.10
9-Dec-2024 - V1.28 Update Azure pipelines to use latest macOS, Ubuntu, and python 3.10
19-Dec-2024 - V1.29 Add support for loading validation data from mmCIF files
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