#2412 - User can't correctly save (or make a layout) to RDF/RXN reaction several products or with separate positioned molecules #5179
GitHub Actions / windows-latest-x86_64-python_test_report
failed
Jan 8, 2025 in 0s
284 tests run, 274 passed, 0 skipped, 10 failed.
Annotations
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.cdx_export
[FAILED]
Raw output
Diff:
- agents:success
+ agents:failed
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.ket_cdxml
[FAILED]
Raw output
Diff:
- agents.cdxml:SUCCEED
+ agents.cdxml:FAILED
+ ---
+ +++
+ @@ -42,46 +42,46 @@
+ <b id="42" B="11" E="13"/>
+ </fragment>
+ <fragment id="14">
+ - <n id="15" p="517.843323 172.740784"/>
+ - <n id="16" p="517.843323 202.740585"/>
+ - <n id="17" p="491.861694 217.740479"/>
+ - <n id="18" p="465.880066 202.740585"/>
+ - <n id="19" p="465.880066 172.740784"/>
+ - <n id="20" p="491.861694 157.740875"/>
+ - <n id="21" p="491.861694 127.741074"/>
+ - <n id="22" p="465.880066 112.741165"/>
+ - <n id="23" p="439.902008 97.741257"/>
+ - <n id="24" Element="8" NumHydrogens="1" p="480.879944 86.759514">
+ + <n id="15" Element="17" NumHydrogens="1" p="314.250000 135.000000">
+ + <t p="314.250000 135.000000" LabelJustification="Left">
+ + <s font="3" size="10" face="96">ClH</s>
+ + </t>
+ + </n>
+ + </fragment>
+ + <fragment id="16">
+ + <n id="17" p="517.843323 172.740784"/>
+ + <n id="18" p="517.843323 202.740585"/>
+ + <n id="19" p="491.861694 217.740479"/>
+ + <n id="20" p="465.880066 202.740585"/>
+ + <n id="21" p="465.880066 172.740784"/>
+ + <n id="22" p="491.861694 157.740875"/>
+ + <n id="23" p="491.861694 127.741074"/>
+ + <n id="24" p="465.880066 112.741165"/>
+ + <n id="25" p="439.902008 97.741257"/>
+ + <n id="26" Element="8" NumHydrogens="1" p="480.879944 86.759514">
+ <t p="480.879944 86.759514" LabelJustification="Left">
+ <s font="3" size="10" face="96">OH</s>
+ </t>
+ </n>
+ - <n id="25" p="450.880127 138.722824"/>
+ - <b id="43" B="15" E="16"/>
+ - <b id="44" B="16" E="17" Order="2"/>
+ - <b id="45" B="17" E="18"/>
+ - <b id="46" B="18" E="19" Order="2"/>
+ - <b id="47" B="19" E="20"/>
+ - <b id="48" B="15" E="20" Order="2"/>
+ - <b id="49" B="20" E="21"/>
+ - <b id="50" B="21" E="22"/>
+ - <b id="51" B="22" E="23"/>
+ - <b id="52" B="22" E="24"/>
+ - <b id="53" B="22" E="25"/>
+ - </fragment>
+ - <fragment id="26">
+ - <n id="27" Element="17" NumHydrogens="1" p="314.250000 135.000000">
+ - <t p="314.250000 135.000000" LabelJustification="Left">
+ - <s font="3" size="10" face="96">ClH</s>
+ - </t>
+ - </n>
+ + <n id="27" p="450.880127 138.722824"/>
+ + <b id="43" B="17" E="18"/>
+ + <b id="44" B="18" E="19" Order="2"/>
+ + <b id="45" B="19" E="20"/>
+ + <b id="46" B="20" E="21" Order="2"/>
+ + <b id="47" B="21" E="22"/>
+ + <b id="48" B="17" E="22" Order="2"/>
+ + <b id="49" B="22" E="23"/>
+ + <b id="50" B="23" E="24"/>
+ + <b id="51" B="24" E="25"/>
+ + <b id="52" B="24" E="26"/>
+ + <b id="53" B="24" E="27"/>
+ </fragment>
+ <arrow id="28" BoundingBox="384.000000 150.750000 255.000000 152.250000" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="384.000000 150.750000 0.000000" Tail3D="255.000000 152.250000 0.000000"/>
+ <t id="31" p="304.500000 167.250000" Justification="Left" InterpretChemically="no">
+ <s font="4" size="8.66667" face="0">test</s>
+ </t>
+ <scheme>
+ - <step ReactionStepReactants="4" ReactionStepProducts="14" ReactionStepObjectsAboveArrow="26" ReactionStepArrows="28"/>
+ + <step ReactionStepReactants="4" ReactionStepProducts="16" ReactionStepArrows="28"/>
+ </scheme>
+ </page>
+ </CDXML>
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.ket_retrosynthetic_arrow
[FAILED]
Raw output
Diff:
- ket_retro_arrow_to_product_2000.rxn:SUCCEED
+ ket_retro_arrow_to_product_2000.rxn:FAILED
- output format: RXN 3000
+ ---
- ket_retro_arrow_to_product_3000.rxn:SUCCEED
- output format: SMILES
+ +++
- ket_retro_arrow_to_product.smi:SUCCEED
- output format: SMARTS
+ @@ -2,15 +2,4 @@
- ket_retro_arrow_to_product.smarts:SUCCEED
- output format: CML
+
- ket_retro_arrow_to_product.cml:SUCCEED
+ -INDIGO- 0100000000
+
+ - 1 0
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 2 0 0 0 0 0 0 0 0999 V2000
+ - 21.8713 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.7373 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.6033 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ + 0 0
+ output format: RXN 3000
+ ket_retro_arrow_to_product_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,20 +2,8 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 1 0
+ +M V30 COUNTS 0 0
+ M V30 BEGIN REACTANT
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 3 2 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 O 21.8713 -7.81398 0.0 0
+ -M V30 2 C 22.7373 -8.31398 0.0 0
+ -M V30 3 O 23.6033 -7.81398 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END REACTANT
+ M V30 BEGIN PRODUCT
+ M V30 END PRODUCT
+ output format: SMILES
+ ket_retro_arrow_to_product.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -OCO>>
+ +>>
+ output format: SMARTS
+ ket_retro_arrow_to_product.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#8]-[#6]-[#8]>>
+ +>>
+ output format: CML
+ ket_retro_arrow_to_product.cml:FAILED
+ ---
+ +++
+ @@ -1,18 +1,5 @@
+ <?xml version="1.0" ?>
+ <cml>
+ <reaction>
+ -<reactantList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="O" x2="21.8713" y2="-7.81398"/>
+ - <atom id="a1" elementType="C" x2="22.7373" y2="-8.31398"/>
+ - <atom id="a2" elementType="O" x2="23.6033" y2="-7.81398"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -</reactantList>
+ </reaction>
+ </cml>
- ket_retro_arrow_from_reactant_2000.rxn:SUCCEED
+ ket_retro_arrow_from_reactant_2000.rxn:FAILED
- output format: RXN 3000
+ ---
- ket_retro_arrow_from_reactant_3000.rxn:SUCCEED
- output format: SMILES
+ +++
- ket_retro_arrow_from_reactant.smi:SUCCEED
- output format: SMARTS
+ @@ -2,17 +2,4 @@
- ket_retro_arrow_from_reactant.smarts:SUCCEED
- output format: CML
+
- ket_retro_arrow_from_reactant.cml:SUCCEED
+ -INDIGO- 0100000000
+
+ - 0 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 4 3 0 0 0 0 0 0 0 0999 V2000
+ - 17.5678 -8.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.5678 -7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 16.7018 -7.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.4338 -7.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ -M END
+ + 0 0
+ output format: RXN 3000
+ ket_retro_arrow_from_reactant_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,23 +2,9 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 0 1
+ +M V30 COUNTS 0 0
+ M V30 BEGIN REACTANT
+ M V30 END REACTANT
+ M V30 BEGIN PRODUCT
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 4 3 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 C 17.5678 -8.81398 0.0 0
+ -M V30 2 C 17.5678 -7.81398 0.0 0
+ -M V30 3 C 16.7018 -7.31398 0.0 0
+ -M V30 4 N 18.4338 -7.31398 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 3 1 2 4
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END PRODUCT
+ M END
+ output format: SMILES
+ ket_retro_arrow_from_reactant.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ ->>CC(N)C
+ +>>
+ output format: SMARTS
+ ket_retro_arrow_from_reactant.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ ->>[#6]-[#6](-[#7])-[#6]
+ +>>
+ output format: CML
+ ket_retro_arrow_from_reactant.cml:FAILED
+ ---
+ +++
+ @@ -1,20 +1,5 @@
+ <?xml version="1.0" ?>
+ <cml>
+ <reaction>
+ -<productList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="17.5678" y2="-8.81398"/>
+ - <atom id="a1" elementType="C" x2="17.5678" y2="-7.81398"/>
+ - <atom id="a2" elementType="C" x2="16.7018" y2="-7.31398"/>
+ - <atom id="a3" elementType="N" x2="18.4338" y2="-7.31398"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="1"/>
+ - <bond atomRefs2="a1 a3" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -</productList>
+ </reaction>
+ </cml>
- ket_retro_arrow.ket:SUCCEED
+ ket_retro_arrow.ket:FAILED
+ ---
+ +++
+ @@ -28,6 +28,51 @@
+ ]
+ },
+ "mol0": {
+ + "type": "molecule",
+ + "atoms": [
+ + {
+ + "label": "O",
+ + "location": [
+ + 5.232051,
+ + 0.25,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 6.098076,
+ + -0.25,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "O",
+ + "location": [
+ + 6.964102,
+ + 0.25,
+ + 0.0
+ + ]
+ + }
+ + ],
+ + "bonds": [
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 0,
+ + 1
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 1,
+ + 2
+ + ]
+ + }
+ + ]
+ + },
+ + "mol1": {
+ "type": "molecule",
+ "atoms": [
+ {
+ @@ -86,50 +131,5 @@
+ ]
+ }
+ ]
+ - },
+ - "mol1": {
+ - "type": "molecule",
+ - "atoms": [
+ - {
+ - "label": "O",
+ - "location": [
+ - 5.232051,
+ - 0.25,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.098076,
+ - -0.25,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "O",
+ - "location": [
+ - 6.964102,
+ - 0.25,
+ - 0.0
+ - ]
+ - }
+ - ],
+ - "bonds": [
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 0,
+ - 1
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 1,
+ - 2
+ - ]
+ - }
+ - ]
+ }
+ }
- ket_retro_arrow.ket:SUCCEED
+ ket_retro_arrow.ket:FAILED
+ ---
+ +++
+ @@ -31,9 +31,54 @@
+ "type": "molecule",
+ "atoms": [
+ {
+ + "label": "O",
+ + "location": [
+ + 0.5,
+ + 0.25,
+ + 0.0
+ + ]
+ + },
+ + {
+ "label": "C",
+ "location": [
+ 1.366025,
+ + -0.25,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "O",
+ + "location": [
+ + 2.232051,
+ + 0.25,
+ + 0.0
+ + ]
+ + }
+ + ],
+ + "bonds": [
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 0,
+ + 1
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 1,
+ + 2
+ + ]
+ + }
+ + ]
+ + },
+ + "mol1": {
+ + "type": "molecule",
+ + "atoms": [
+ + {
+ + "label": "C",
+ + "location": [
+ + 6.098076,
+ -0.75,
+ 0.0
+ ]
+ @@ -41,7 +86,7 @@
+ {
+ "label": "C",
+ "location": [
+ - 1.366025,
+ + 6.098076,
+ 0.25,
+ 0.0
+ ]
+ @@ -49,7 +94,7 @@
+ {
+ "label": "C",
+ "location": [
+ - 0.5,
+ + 5.232051,
+ 0.75,
+ 0.0
+ ]
+ @@ -57,7 +102,7 @@
+ {
+ "label": "N",
+ "location": [
+ - 2.232051,
+ + 6.964102,
+ 0.75,
+ 0.0
+ ]
+ @@ -86,50 +131,5 @@
+ ]
+ }
+ ]
+ - },
+ - "mol1": {
+ - "type": "molecule",
+ - "atoms": [
+ - {
+ - "label": "O",
+ - "location": [
+ - 5.232051,
+ - 0.25,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.098076,
+ - -0.25,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "O",
+ - "location": [
+ - 6.964102,
+ - 0.25,
+ - 0.0
+ - ]
+ - }
+ - ],
+ - "bonds": [
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 0,
+ - 1
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 1,
+ - 2
+ - ]
+ - }
+ - ]
+ }
+ }
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.ket_to_mol
[FAILED]
Raw output
Diff:
- empty_apid.ket:SUCCEED
+ empty_apid.ket:FAILED
+ ---
+ +++
+ @@ -2,30 +2,4 @@
+
+ -INDIGO- 0100000000
+
+ - 0 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 6 0 0 0 0 0 0 0 0999 V2000
+ - 9.3250 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8250 -3.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8250 -4.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.8250 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 1 3 2 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 4 6 1 0 0 0 0
+ - 4 7 1 0 0 0 0
+ -M STY 1 1 SUP
+ -M SLB 1 1 1
+ -M SAL 1 7 1 2 3 4 5 6 7
+ -M SMT 1 Boc
+ -M SAP 1 1 1 0
+ -M SDI 1 4 0.0000 0.0000 0.0000 0.0000
+ -M SDI 1 4 0.0000 0.0000 0.0000 0.0000
+ -M END
+ + 0 0
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.ket_to_rdf
[FAILED]
Raw output
Diff:
- pathway10.rdf:SUCCEED
+ Bad optional access
+ pathway10.rdf:FAILED
+ ---
+ +++
+ @@ -7,47 +7,109 @@
+
+ -INDIGO- 0100000000
+
+ - 7 3
+ + 3 1
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 8 8 0 0 0 0 0 0 0 0999 V2000
+ + 6.1962 6.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9801 7.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.9531 7.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 6.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.2017 5.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.9538 5.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9801 5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2303 6.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2 1 1 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ + 7 6 1 0 0 0 0
+ + 6 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ + 1 8 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 7.3872 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.8876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.1968 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.8868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.5775 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 1 6 2 0 0 0 0
+ + 6 7 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 9 9 0 0 0 0 0 0 0 0999 V2000
+ + 12.7532 6.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4835 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6200 7.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4835 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7532 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6222 5.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.8872 5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.9151 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.1906 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 3 1 2 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 6 2 0 0 0 0
+ + 6 4 1 0 0 0 0
+ + 4 2 2 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ + 6 8 2 0 0 0 0
+ + 4 9 1 0 0 0 0
+ +M END
+ +$RFMT
+ +$RXN
+ +
+ + -INDIGO- 0100000000
+ +
+ + 2 1
+ $MOL
+
+ -INDIGO-01000000002D
+
+ 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 1.7303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7266 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.7183 0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.7158 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.0087 1.7022 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 4 4 0 0 0 0 0 0 0 0999 V2000
+ - 0.7290 4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 4.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.2297 5.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.2297 6.0671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9207 10.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4211 8.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4203 8.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1110 9.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.9206 13.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4210 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4203 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1109 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 5 1 0 0 0 0
+ 5 4 2 0 0 0 0
+ 4 2 1 0 0 0 0
+ @@ -59,12 +121,12 @@
+ -INDIGO-01000000002D
+
+ 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 0.0000 14.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 14.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8668 14.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 13.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.0000 13.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8690 12.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.0000 9.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 9.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.8668 9.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 8.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.0000 8.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.8690 7.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3 1 2 0 0 0 0
+ 1 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ @@ -76,111 +138,19 @@
+
+ -INDIGO-01000000002D
+
+ - 4 4 0 0 0 0 0 0 0 0999 V2000
+ - 7.8497 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.8509 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3504 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.6092 3.5537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 9.8367 11.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8367 10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.7027 10.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.5687 10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.5687 11.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.7027 12.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6 1 1 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 10.8653 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8616 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8534 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8509 2.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.5687 3.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 2 5 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 12 12 0 0 1 0 0 0 0 0999 V2000
+ - 19.5055 8.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.5055 6.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.6861 5.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.8666 6.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.6805 8.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.0687 8.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.5957 8.1812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ - 18.5957 7.2298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ - 17.6805 6.7651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ - 16.7709 7.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ - 16.7709 8.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ - 15.8666 8.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 12 1 0 0 0 0
+ - 11 5 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ - 7 8 1 0 0 0 0
+ - 8 9 1 0 0 0 0
+ - 9 10 1 0 0 0 0
+ - 10 11 1 0 0 0 0
+ - 11 12 1 1 0 0 0
+ - 7 1 1 6 0 0 0
+ - 8 2 1 6 0 0 0
+ - 9 3 1 6 0 0 0
+ - 10 4 1 6 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 6.0401 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.5405 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8497 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.5397 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0401 4.2629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 1 6 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 7.8745 10.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8708 11.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8626 10.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8601 11.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.8367 11.7261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 2 5 1 0 0 0 0
+ -M END
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.reaction_to_smarts
[FAILED]
Raw output
Diff:
- [#6]=[#6]-Br.[#7](-[H])-[#6]>Cl>[#6]=[#6]-[#7]-[#6]
+ [#6]=[#6]-Br.[#7](-[H])-[#6]>>[#6]=[#6]-[#7]-[#6]
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.retrosynthetic_arrow_to_cdx
[FAILED]
Raw output
Diff:
- ket_retro_arrow.b64cdx:SUCCEED
+ ket_retro_arrow.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ 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
- ket_retro_arrow_sum_of_reactants.b64cdx:SUCCEED
+ ket_retro_arrow_sum_of_reactants.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ 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
- ket_retro_arrow_to_product.b64cdx:SUCCEED
+ ket_retro_arrow_to_product.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ 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
- ket_retro_arrow_from_reactant.b64cdx:SUCCEED
+ ket_retro_arrow_from_reactant.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ 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
Check failure on line 1 in api\c\tests\unit\tests\formats.cpp
github-actions / windows-latest-x86_64-python_test_report
formats.retrosynthetic_arrow_to_cdxml
[FAILED]
Raw output
Diff:
- ket_retro_arrow.cdxml:SUCCEED
+ ket_retro_arrow.cdxml:FAILED
+ ---
+ +++
+ @@ -18,38 +18,38 @@
+ </colortable>
+ <page HeightPages="1" WidthPages="1">
+ <fragment id="4">
+ - <n id="5" p="40.980751 22.500000"/>
+ - <n id="6" p="40.980751 -7.500000"/>
+ - <n id="7" p="15.000000 -22.500000"/>
+ - <n id="8" Element="7" NumHydrogens="2" p="66.961525 -22.500000">
+ + <n id="5" Element="8" NumHydrogens="1" p="156.961533 -7.500000">
+ + <t p="156.961533 -7.500000" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <n id="6" p="182.942276 7.500000"/>
+ + <n id="7" Element="8" NumHydrogens="1" p="208.923050 -7.500000">
+ + <t p="208.923050 -7.500000" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <b id="16" B="5" E="6"/>
+ + <b id="17" B="6" E="7"/>
+ + </fragment>
+ + <fragment id="8">
+ + <n id="9" p="40.980751 22.500000"/>
+ + <n id="10" p="40.980751 -7.500000"/>
+ + <n id="11" p="15.000000 -22.500000"/>
+ + <n id="12" Element="7" NumHydrogens="2" p="66.961525 -22.500000">
+ <t p="66.961525 -22.500000" LabelJustification="Left">
+ <s font="3" size="10" face="96">NH</s>
+ <s font="3" size="10" face="32">2</s>
+ </t>
+ </n>
+ - <b id="16" B="5" E="6"/>
+ - <b id="17" B="6" E="7"/>
+ - <b id="18" B="6" E="8"/>
+ - </fragment>
+ - <fragment id="9">
+ - <n id="10" Element="8" NumHydrogens="1" p="156.961533 -7.500000">
+ - <t p="156.961533 -7.500000" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ - <n id="11" p="182.942276 7.500000"/>
+ - <n id="12" Element="8" NumHydrogens="1" p="208.923050 -7.500000">
+ - <t p="208.923050 -7.500000" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ + <b id="18" B="9" E="10"/>
+ <b id="19" B="10" E="11"/>
+ - <b id="20" B="11" E="12"/>
+ + <b id="20" B="10" E="12"/>
+ </fragment>
+ <arrow id="13" BoundingBox="126.961525 -0.000000 96.961525 -0.000000" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="126.961525 -0.000000 0.000000" Tail3D="96.961525 -0.000000 0.000000"/>
+ <graphic id="21" SupersededBy="13" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="126.961525 -0.000000 96.961525 -0.000000"/>
+ <scheme>
+ - <step ReactionStepReactants="4" ReactionStepProducts="9" ReactionStepArrows="21"/>
+ + <step ReactionStepReactants="4" ReactionStepProducts="8" ReactionStepArrows="21"/>
+ </scheme>
+ </page>
+ </CDXML>
- ket_retro_arrow_sum_of_reactants.cdxml:SUCCEED
+ ket_retro_arrow_sum_of_reactants.cdxml:FAILED
+ ---
+ +++
+ @@ -18,51 +18,51 @@
+ </colortable>
+ <page HeightPages="1" WidthPages="1">
+ <fragment id="4">
+ - <n id="5" p="397.865967 264.419342"/>
+ - <n id="6" p="397.865967 234.419327"/>
+ - <n id="7" p="371.885193 219.419327"/>
+ - <n id="8" Element="7" NumHydrogens="2" p="423.846741 219.419327">
+ + <n id="5" Element="8" NumHydrogens="1" p="656.137756 234.419327">
+ + <t p="656.137756 234.419327" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <n id="6" p="682.118530 249.419342"/>
+ + <n id="7" Element="8" NumHydrogens="1" p="708.099304 234.419327">
+ + <t p="708.099304 234.419327" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <b id="25" B="5" E="6"/>
+ + <b id="26" B="6" E="7"/>
+ + </fragment>
+ + <fragment id="8">
+ + <n id="9" p="397.865967 264.419342"/>
+ + <n id="10" p="397.865967 234.419327"/>
+ + <n id="11" p="371.885193 219.419327"/>
+ + <n id="12" Element="7" NumHydrogens="2" p="423.846741 219.419327">
+ <t p="423.846741 219.419327" LabelJustification="Left">
+ <s font="3" size="10" face="96">NH</s>
+ <s font="3" size="10" face="32">2</s>
+ </t>
+ </n>
+ - <b id="25" B="5" E="6"/>
+ - <b id="26" B="6" E="7"/>
+ - <b id="27" B="6" E="8"/>
+ + <b id="27" B="9" E="10"/>
+ + <b id="28" B="10" E="11"/>
+ + <b id="29" B="10" E="12"/>
+ </fragment>
+ - <fragment id="9">
+ - <n id="10" p="515.617188 218.836716"/>
+ - <n id="11" p="500.617218 265.001953"/>
+ - <n id="12" p="491.346710 236.470261"/>
+ - <n id="13" p="530.617188 265.001953"/>
+ - <n id="14" p="539.887756 236.470276"/>
+ - <b id="28" B="10" E="14"/>
+ - <b id="29" B="14" E="13" Order="2"/>
+ - <b id="30" B="13" E="11"/>
+ - <b id="31" B="11" E="12" Order="2"/>
+ - <b id="32" B="12" E="10"/>
+ - </fragment>
+ - <fragment id="15">
+ - <n id="16" Element="8" NumHydrogens="1" p="656.137756 234.419327">
+ - <t p="656.137756 234.419327" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ - <n id="17" p="682.118530 249.419342"/>
+ - <n id="18" Element="8" NumHydrogens="1" p="708.099304 234.419327">
+ - <t p="708.099304 234.419327" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ - <b id="33" B="16" E="17"/>
+ - <b id="34" B="17" E="18"/>
+ + <fragment id="13">
+ + <n id="14" p="515.617188 218.836716"/>
+ + <n id="15" p="500.617218 265.001953"/>
+ + <n id="16" p="491.346710 236.470261"/>
+ + <n id="17" p="530.617188 265.001953"/>
+ + <n id="18" p="539.887756 236.470276"/>
+ + <b id="30" B="14" E="18"/>
+ + <b id="31" B="18" E="17" Order="2"/>
+ + <b id="32" B="17" E="15"/>
+ + <b id="33" B="15" E="16" Order="2"/>
+ + <b id="34" B="16" E="14"/>
+ </fragment>
+ <arrow id="19" BoundingBox="637.387756 241.919342 558.637756 241.919342" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="637.387756 241.919342 0.000000" Tail3D="558.637756 241.919342 0.000000"/>
+ <graphic id="35" SupersededBy="19" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="637.387756 241.919342 558.637756 241.919342"/>
+ <graphic id="22" BoundingBox="457.596741 245.669342 457.596741 238.169342" GraphicType="Symbol" SymbolType="Plus"/>
+ <scheme>
+ - <step ReactionStepReactants="4 9" ReactionStepProducts="15" ReactionStepArrows="35"/>
+ + <step ReactionStepReactants="4" ReactionStepProducts="8 13" ReactionStepArrows="35"/>
+ </scheme>
+ </page>
+ </CDXML>
- ket_retro_arrow_to_product.cdxml:SUCCEED
+ ket_retro_arrow_to_product.cdxml:FAILED
+ ---
+ +++
+ @@ -35,7 +35,7 @@
+ <arrow id="8" BoundingBox="637.387756 241.919342 558.637756 241.919342" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="637.387756 241.919342 0.000000" Tail3D="558.637756 241.919342 0.000000"/>
+ <graphic id="13" SupersededBy="8" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="637.387756 241.919342 558.637756 241.919342"/>
+ <scheme>
+ - <step ReactionStepProducts="4" ReactionStepArrows="13"/>
+ + <step ReactionStepArrows="13"/>
+ </scheme>
+ </page>
+ </CDXML>
- ket_retro_arrow_from_reactant.cdxml:SUCCEED
+ ket_retro_arrow_from_reactant.cdxml:FAILED
+ ---
+ +++
+ @@ -34,7 +34,7 @@
+ <arrow id="9" BoundingBox="590.515442 241.919342 571.765442 241.919342" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="590.515442 241.919342 0.000000" Tail3D="571.765442 241.919342 0.000000"/>
+ <graphic id="15" SupersededBy="9" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="590.515442 241.919342 571.765442 241.919342"/>
+ <scheme>
+ - <step ReactionStepReactants="4" ReactionStepArrows="15"/>
+ + <step ReactionStepArrows="15"/>
+ </scheme>
+ </page>
+ </CDXML>
Check failure on line 1 in api\c\tests\unit\tests\layout.cpp
github-actions / windows-latest-x86_64-python_test_report
layout.acs_style_reaction
[ERROR]
Raw output
Error:
Traceback (most recent call last):
File "D:\a\Indigo\Indigo\api\tests\integration\test.py", line 368, in run_test_module
runpy.run_path(module_filename, run_name="__main__")
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 288, in run_path
return _run_module_code(code, init_globals, run_name,
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 97, in _run_module_code
_run_code(code, mod_globals, init_globals,
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 87, in _run_code
exec(code, run_globals)
File "D:\a\Indigo\Indigo\api\tests\integration\tests\layout\acs_style_reaction.py", line 29, in <module>
rxn = indigo.loadReactionFromFile(os.path.join(root, "acs_before_layout.ket"))
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\site-packages\indigo\indigo\indigo.py", line 806, in loadReactionFromFile
IndigoLib.checkResult(
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\site-packages\indigo\indigo\indigo_lib.py", line 1079, in checkResult
raise exception_class(IndigoLib.lib.indigoGetLastError())
indigo.indigo.indigo_exception.IndigoException: Bad optional access
Check failure on line 1 in rendering
github-actions / windows-latest-x86_64-python_test_report
rendering.render_reactions
[ERROR]
Raw output
Error:
Traceback (most recent call last):
File "D:\a\Indigo\Indigo\api\tests\integration\test.py", line 368, in run_test_module
runpy.run_path(module_filename, run_name="__main__")
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 288, in run_path
return _run_module_code(code, init_globals, run_name,
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 97, in _run_module_code
_run_code(code, mod_globals, init_globals,
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\runpy.py", line 87, in _run_code
exec(code, run_globals)
File "D:\a\Indigo\Indigo\api\tests\integration\tests\rendering\render_reactions.py", line 104, in <module>
rxn = indigo.loadReactionFromFile(ket_fname)
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\site-packages\indigo\indigo\indigo.py", line 806, in loadReactionFromFile
IndigoLib.checkResult(
File "C:\hostedtoolcache\windows\Python\3.9.13\x64\lib\site-packages\indigo\indigo\indigo_lib.py", line 1079, in checkResult
raise exception_class(IndigoLib.lib.indigoGetLastError())
indigo.indigo.indigo_exception.IndigoException: Bad optional access
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