#1589 Apply hydrogens folding/unfolding with respect to selected atoms #3398
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GitHub Actions / macos-x86_64-java_test_report
failed
Jan 18, 2024 in 0s
258 tests run, 256 passed, 0 skipped, 2 failed.
Annotations
Check failure on line 1 in api/c/tests/unit/tests/basic.cpp
github-actions / macos-x86_64-java_test_report
basic.unfold_molecules
[FAILED]
Raw output
Diff:
- Unfolded KET equal to expected
+ Diff between expected and after unfold:
+ ***
+ ---
+ ***************
+ *** 74,80 ****
+ "selected": true,
+ "location": [
+ -5.279724597930908,
+ ! -0.48252564668655398,
+ 0.0
+ ]
+ },
+ --- 74,80 ----
+ "selected": true,
+ "location": [
+ -5.279724597930908,
+ ! -0.48252588510513308,
+ 0.0
+ ]
+ },
Check failure on line 1 in deco
github-actions / macos-x86_64-java_test_report
deco.deco_iter
[FAILED]
Raw output
Diff:
+ M V30 BEGIN COLLECTION
+ M V30 MDLV30/HILITE BONDS=(1 1)
+ M V30 END COLLECTION
- 2 1 0 0 0 0 0 0 0 0999 V2000
+ 0 0 0 0 0 0 0 0 0 0 0 V3000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ M V30 BEGIN CTAB
- 0.0000 0.0000 0.0000 AP1 0 0 0 0 0 0 0 0 0 0 0 0
+ M V30 COUNTS 2 1 0 0 0
- 2 1 1 0 0 0 0
+ M V30 BEGIN ATOM
+ M V30 1 N 0.0 0.0 0.0 0
+ M V30 2 AP1 0.0 0.0 0.0 0
+ M V30 END ATOM
+ M V30 BEGIN BOND
+ M V30 1 1 2 1
+ M V30 END BOND
+ M V30 BEGIN COLLECTION
+ M V30 MDLV30/HILITE BONDS=(1 1)
+ M V30 END COLLECTION
+ M V30 END CTAB
+ M V30 BEGIN COLLECTION
+ M V30 MDLV30/HILITE BONDS=(1 1)
+ M V30 END COLLECTION
- 2 1 0 0 0 0 0 0 0 0999 V2000
+ 0 0 0 0 0 0 0 0 0 0 0 V3000
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ M V30 BEGIN CTAB
- 0.0000 0.0000 0.0000 AP1 0 0 0 0 0 0 0 0 0 0 0 0
+ M V30 COUNTS 2 1 0 0 0
- 2 1 1 0 0 0 0
+ M V30 BEGIN ATOM
+ M V30 1 N 0.0 0.0 0.0 0
+ M V30 2 AP1 0.0 0.0 0.0 0
+ M V30 END ATOM
+ M V30 BEGIN BOND
+ M V30 1 1 2 1
+ M V30 END BOND
+ M V30 BEGIN COLLECTION
+ M V30 MDLV30/HILITE BONDS=(1 1)
+ M V30 END COLLECTION
+ M V30 END CTAB
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