#2412 - User can't correctly save (or make a layout) to RDF/RXN reaction several products or with separate positioned molecules #5170
GitHub Actions / macos-13-x86_64-python_test_report
failed
Dec 30, 2024 in 0s
284 tests run, 273 passed, 0 skipped, 11 failed.
Annotations
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / macos-13-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 / macos-13-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">
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+ - <n id="23" p="439.902008 97.741257"/>
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+ + <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">
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+ + <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"/>
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+ - </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"/>
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+ <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>
- multi.cdxml:SUCCEED
+ multi.cdxml:FAILED
- multi.ket:SUCCEED
+ ---
- multi_overlap.cdxml:SUCCEED
- multi_overlap.ket:SUCCEED
+ +++
+ @@ -18,82 +18,80 @@
+ </colortable>
+ <page HeightPages="1" WidthPages="1">
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+ + <graphic id="50" BoundingBox="48.750000 114.000000 48.750000 106.500000" GraphicType="Symbol" SymbolType="Plus"/>
+ <scheme>
+ - <step ReactionStepReactants="4 9 13" ReactionStepProducts="17 25" ReactionStepArrows="39"/>
+ - <step ReactionStepReactants="17 25" ReactionStepProducts="32" ReactionStepArrows="42"/>
+ + <step ReactionStepReactants="4 8" ReactionStepProducts="16 24" ReactionStepArrows="38"/>
+ + <step ReactionStepReactants="16 24" ReactionStepProducts="31" ReactionStepArrows="41"/>
+ </scheme>
+ </page>
+ </CDXML>
+ multi.ket:FAILED
+ ---
+ +++
+ @@ -87,32 +87,24 @@
+ {
+ "label": "C",
+ "location": [
+ - 3.532207489013672,
+ - -4.122548580169678,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 3.5285041332244879,
+ - -3.127451181411743,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 2.5202949047088625,
+ - -4.109637260437012,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 2.5177924633026125,
+ - -3.127451181411743,
+ + 0.4000000059604645,
+ + -2.700000047683716,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + -0.10000000149011612,
+ + -3.566025495529175,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 0.4000000059604645,
+ + -4.432050704956055,
+ 0.0
+ ]
+ }
+ @@ -128,22 +120,8 @@
+ {
+ "type": 1,
+ "atoms": [
+ - 0,
+ - 2
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ 1,
+ - 3
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 2,
+ - 3
+ + 2
+ ]
+ }
+ ]
+ @@ -154,24 +132,32 @@
+ {
+ "label": "C",
+ "location": [
+ - 5.274374008178711,
+ - -4.082470417022705,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.275625705718994,
+ - -4.082470417022705,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
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+ - -3.217529535293579,
+ + 3.532207489013672,
+ + -4.122548580169678,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 3.5285041332244879,
+ + -3.127451181411743,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
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+ + 0.0
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+ + {
+ + "label": "C",
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+ + -3.127451181411743,
+ 0.0
+ ]
+ }
+ @@ -195,7 +181,14 @@
+ "type": 1,
+ "atoms": [
+ 1,
+ - 2
+ + 3
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 2,
+ + 3
+ ]
+ }
+ ]
+ @@ -206,24 +199,24 @@
+ {
+ "label": "C",
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+ - 0.0
+ - ]
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+ - {
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+ - 0.0
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+ - },
+ - {
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+ + 5.274374008178711,
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+ + {
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+ + "location": [
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+ + 0.0
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+ + {
+ + "label": "C",
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+ 0.0
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+ }
+ @@ -234,6 +227,13 @@
+ "atoms": [
+ 0,
+ 1
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 0,
+ + 2
+ ]
+ },
+ {
+ multi_overlap.cdxml:FAILED
+ ---
+ +++
+ @@ -29,77 +29,73 @@
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+ </t>
+ </n>
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+ </fragment>
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+ + <b id="66" B="27" E="28"/>
+ </fragment>
+ - <fragment id="27">
+ - <n id="28" p="586.042419 267.974121"/>
+ - <n id="29" p="616.079956 267.974121"/>
+ - <n id="30" p="601.062683 242.025894"/>
+ - <b id="66" B="28" E="29"/>
+ - <b id="67" B="28" E="30"/>
+ - <b id="68" B="29" E="30"/>
+ + <fragment id="29">
+ + <n id="30" p="781.716187 266.926453"/>
+ + <n id="31" p="781.605164 237.073532"/>
+ + <n id="32" p="751.358887 266.539093"/>
+ + <n id="33" p="751.283813 237.073532"/>
+ + <b id="67" B="30" E="31"/>
+ + <b id="68" B="30" E="32"/>
+ + <b id="69" B="31" E="33"/>
+ + <b id="70" B="32" E="33"/>
+ </fragment>
+ - <fragment id="31">
+ - <n id="32" p="781.716187 266.926453"/>
+ - <n id="33" p="781.605164 237.073532"/>
+ - <n id="34" p="751.358887 266.539093"/>
+ - <n id="35" p="751.283813 237.073532"/>
+ - <b id="69" B="32" E="33"/>
+ - <b id="70" B="32" E="34"/>
+ - <b id="71" B="33" E="35"/>
+ - <b id="72" B="34" E="35"/>
+ - </fragment>
+ - <arrow id="36" BoundingBox="483.724365 258.533142 370.452087 260.783630" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="483.724365 258.533142 0.000000" Tail3D="370.452087 260.783630 0.000000"/>
+ - <arrow id="39" BoundingBox="725.250000 255.000000 640.500000 256.500000" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="725.250000 255.000000 0.000000" Tail3D="640.500000 256.500000 0.000000"/>
+ - <graphic id="42" BoundingBox="257.992737 266.998779 257.992737 259.498779" GraphicType="Symbol" SymbolType="Plus"/>
+ - <graphic id="45" BoundingBox="562.811218 257.250000 562.811218 249.750000" GraphicType="Symbol" SymbolType="Plus"/>
+ + <arrow id="34" BoundingBox="483.724365 258.533142 370.452087 260.783630" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="483.724365 258.533142 0.000000" Tail3D="370.452087 260.783630 0.000000"/>
+ + <arrow id="37" BoundingBox="725.250000 255.000000 640.500000 256.500000" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="725.250000 255.000000 0.000000" Tail3D="640.500000 256.500000 0.000000"/>
+ + <graphic id="40" BoundingBox="257.992737 266.998779 257.992737 259.498779" GraphicType="Symbol" SymbolType="Plus"/>
+ + <graphic id="43" BoundingBox="562.811218 257.250000 562.811218 249.750000" GraphicType="Symbol" SymbolType="Plus"/>
+ <scheme>
+ - <step ReactionStepReactants="4" ReactionStepProducts="22 27" ReactionStepArrows="36"/>
+ - <step ReactionStepReactants="22 27" ReactionStepProducts="31" ReactionStepArrows="39"/>
+ + <step ReactionStepReactants="4" ReactionStepProducts="21" ReactionStepArrows="34"/>
+ + <step ReactionStepReactants="21" ReactionStepProducts="29" ReactionStepArrows="37"/>
+ </scheme>
+ </page>
+ </CDXML>
+ multi_overlap.ket:FAILED
+ ---
+ +++
+ @@ -191,41 +191,72 @@
+ {
+ "label": "C",
+ "location": [
+ - 26.05720710754395,
+ - -8.89754867553711,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 26.053504943847658,
+ - -7.902451038360596,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 25.04529571533203,
+ - -8.884636878967286,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 25.04279327392578,
+ - -7.902451038360596,
+ + 6.014000415802002,
+ + -8.237564086914063,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 7.744203567504883,
+ + -8.237078666687012,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 6.880739688873291,
+ + -7.737484455108643,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 7.744203567504883,
+ + -9.237964630126954,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 6.014000415802002,
+ + -9.24245262145996,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 6.882923603057861,
+ + -9.737438201904297,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "N",
+ + "location": [
+ + 8.610413551330567,
+ + -7.7375102043151859,
+ 0.0
+ ]
+ }
+ ],
+ "bonds": [
+ {
+ - "type": 1,
+ - "atoms": [
+ - 0,
+ + "type": 2,
+ + "atoms": [
+ + 2,
+ + 0
+ + ]
+ + },
+ + {
+ + "type": 2,
+ + "atoms": [
+ + 3,
+ 1
+ ]
+ },
+ @@ -233,21 +264,35 @@
+ "type": 1,
+ "atoms": [
+ 0,
+ + 4
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 1,
+ 2
+ ]
+ },
+ {
+ + "type": 2,
+ + "atoms": [
+ + 4,
+ + 5
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 5,
+ + 3
+ + ]
+ + },
+ + {
+ "type": 1,
+ "atoms": [
+ 1,
+ - 3
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 2,
+ - 3
+ + 6
+ ]
+ }
+ ]
+ @@ -258,32 +303,32 @@
+ {
+ "label": "C",
+ "location": [
+ - 18.05674934387207,
+ - -9.015402793884278,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 18.05304527282715,
+ - -8.020110130310059,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 17.04463577270508,
+ - -9.00248908996582,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 17.042133331298829,
+ - -8.020110130310059,
+ + 26.05720710754395,
+ + -8.89754867553711,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 26.053504943847658,
+ + -7.902451038360596,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 25.04529571533203,
+ + -8.884636878967286,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 25.04279327392578,
+ + -7.902451038360596,
+ 0.0
+ ]
+ }
+ @@ -325,24 +370,32 @@
+ {
+ "label": "C",
+ "location": [
+ - 19.53474807739258,
+ - -8.932470321655274,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 20.535999298095704,
+ - -8.932470321655274,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 20.035423278808599,
+ - -8.067529678344727,
+ + 18.05674934387207,
+ + -9.015402793884278,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 18.05304527282715,
+ + -8.020110130310059,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 17.04463577270508,
+ + -9.00248908996582,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 17.042133331298829,
+ + -8.020110130310059,
+ 0.0
+ ]
+ }
+ @@ -366,7 +419,14 @@
+ "type": 1,
+ "atoms": [
+ 1,
+ - 2
+ + 3
+ + ]
+ + },
+ + {
+ + "type": 1,
+ + "atoms": [
+ + 2,
+ + 3
+ ]
+ }
+ ]
+ @@ -377,72 +437,33 @@
+ {
+ "label": "C",
+ "location": [
+ - 6.014000415802002,
+ - -8.237564086914063,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 7.744203567504883,
+ - -8.237078666687012,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.880739688873291,
+ - -7.737484455108643,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 7.744203567504883,
+ - -9.237964630126954,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.014000415802002,
+ - -9.24245262145996,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.882923603057861,
+ - -9.737438201904297,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "N",
+ - "location": [
+ - 8.610413551330567,
+ - -7.7375102043151859,
+ + 19.53474807739258,
+ + -8.932470321655274,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 20.535999298095704,
+ + -8.932470321655274,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 20.035423278808599,
+ + -8.067529678344727,
+ 0.0
+ ]
+ }
+ ],
+ "bonds": [
+ {
+ - "type": 2,
+ - "atoms": [
+ - 2,
+ - 0
+ - ]
+ - },
+ - {
+ - "type": 2,
+ - "atoms": [
+ - 3,
+ + "type": 1,
+ + "atoms": [
+ + 0,
+ 1
+ ]
+ },
+ @@ -450,7 +471,7 @@
+ "type": 1,
+ "atoms": [
+ 0,
+ - 4
+ + 2
+ ]
+ },
+ {
+ @@ -458,27 +479,6 @@
+ "atoms": [
+ 1,
+ 2
+ - ]
+ - },
+ - {
+ - "type": 2,
+ - "atoms": [
+ - 4,
+ - 5
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 5,
+ - 3
+ - ]
+ - },
+ - {
+ - "type": 1,
+ - "atoms": [
+ - 1,
+ - 6
+ ]
+ }
+ ]
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / macos-13-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
+ ---
+ +++
+ @@ -2,15 +2,4 @@
+
+ -INDIGO- 0100000000
+
+ - 1 0
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 2 0 0 0 0 0 0 0 0999 V2000
+ - 21.8713 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.7373 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.6033 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ + 0 0
- ket_retro_arrow_to_product_3000.rxn:SUCCEED
+ ket_retro_arrow_to_product_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,20 +2,8 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 1 0
+ +M V30 COUNTS 0 0
+ M V30 BEGIN REACTANT
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 3 2 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 O 21.8713 -7.81398 0.0 0
+ -M V30 2 C 22.7373 -8.31398 0.0 0
+ -M V30 3 O 23.6033 -7.81398 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END REACTANT
+ M V30 BEGIN PRODUCT
+ M V30 END PRODUCT
- ket_retro_arrow_to_product.smi:SUCCEED
+ ket_retro_arrow_to_product.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -OCO>>
+ +>>
- ket_retro_arrow_to_product.smarts:SUCCEED
+ ket_retro_arrow_to_product.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#8]-[#6]-[#8]>>
+ +>>
- ket_retro_arrow_to_product.cml:SUCCEED
+ ket_retro_arrow_to_product.cml:FAILED
+ ---
+ +++
+ @@ -1,18 +1,5 @@
+ <?xml version="1.0" ?>
+ <cml>
+ <reaction>
+ -<reactantList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="O" x2="21.8713" y2="-7.81398"/>
+ - <atom id="a1" elementType="C" x2="22.7373" y2="-8.31398"/>
+ - <atom id="a2" elementType="O" x2="23.6033" y2="-7.81398"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -</reactantList>
+ </reaction>
+ </cml>
- ket_retro_arrow_from_reactant_2000.rxn:SUCCEED
+ ket_retro_arrow_from_reactant_2000.rxn:FAILED
+ ---
+ +++
+ @@ -2,17 +2,4 @@
+
+ -INDIGO- 0100000000
+
+ - 0 1
+ -$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
- ket_retro_arrow_from_reactant_3000.rxn:SUCCEED
+ 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
- ket_retro_arrow_from_reactant.smi:SUCCEED
+ ket_retro_arrow_from_reactant.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ ->>CC(N)C
+ +>>
- ket_retro_arrow_from_reactant.smarts:SUCCEED
+ ket_retro_arrow_from_reactant.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ ->>[#6]-[#6](-[#7])-[#6]
+ +>>
- ket_retro_arrow_from_reactant.cml:SUCCEED
+ 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_simple_arrow_retro_arrow_sum_of_products_2000.rxn:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products_2000.rxn:FAILED
+ ---
+ +++
+ @@ -2,39 +2,7 @@
+
+ -INDIGO- 0100000000
+
+ - 3 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 22.8103 -7.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.6193 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.3103 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.3103 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.0013 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ - 2 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 26.2603 -7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 26.7607 -8.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 27.0699 -7.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 25.7599 -8.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 25.4506 -7.7378 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
+ -M END
+ + 2 1
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -52,6 +20,32 @@
+
+ -INDIGO-01000000002D
+
+ + 10 10 0 0 0 0 0 0 0 0999 V2000
+ + 22.8103 -7.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 23.6193 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 23.3103 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 22.3103 -8.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 22.0013 -7.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 26.2603 -7.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 26.7607 -8.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 27.0699 -7.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 25.7599 -8.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 25.4506 -7.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ + 2 1 1 0 0 0 0
+ + 6 10 1 0 0 0 0
+ + 10 9 2 0 0 0 0
+ + 9 7 1 0 0 0 0
+ + 7 8 2 0 0 0 0
+ + 8 6 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ 3 2 0 0 0 0 0 0 0 0999 V2000
+ 14.9228 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.7888 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- ket_simple_arrow_retro_arrow_sum_of_products_3000.rxn:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,42 +2,8 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 3 1
+ +M V30 COUNTS 2 1
+ M V30 BEGIN REACTANT
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 5 5 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 C 22.8103 -7.14454 0.0 0
+ -M V30 2 C 23.6193 -7.73233 0.0 0
+ -M V30 3 C 23.3103 -8.68342 0.0 0
+ -M V30 4 C 22.3103 -8.68342 0.0 0
+ -M V30 5 C 22.0013 -7.73233 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 5
+ -M V30 2 1 5 4
+ -M V30 3 1 4 3
+ -M V30 4 1 3 2
+ -M V30 5 1 2 1
+ -M V30 END BOND
+ -M V30 END CTAB
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 5 5 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 C 26.2603 -7.14393 0.0 0
+ -M V30 2 C 26.7607 -8.68402 0.0 0
+ -M V30 3 C 27.0699 -7.73779 0.0 0
+ -M V30 4 C 25.7599 -8.68402 0.0 0
+ -M V30 5 C 25.4506 -7.73779 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 5
+ -M V30 2 2 5 4
+ -M V30 3 1 4 2
+ -M V30 4 2 2 3
+ -M V30 5 1 3 1
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 BEGIN CTAB
+ M V30 COUNTS 4 3 0 0 0
+ M V30 BEGIN ATOM
+ @@ -50,6 +16,33 @@
+ 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 BEGIN CTAB
+ +M V30 COUNTS 10 10 0 0 0
+ +M V30 BEGIN ATOM
+ +M V30 1 C 22.8103 -7.14454 0.0 0
+ +M V30 2 C 23.6193 -7.73233 0.0 0
+ +M V30 3 C 23.3103 -8.68342 0.0 0
+ +M V30 4 C 22.3103 -8.68342 0.0 0
+ +M V30 5 C 22.0013 -7.73233 0.0 0
+ +M V30 6 C 26.2603 -7.14393 0.0 0
+ +M V30 7 C 26.7607 -8.68402 0.0 0
+ +M V30 8 C 27.0699 -7.73779 0.0 0
+ +M V30 9 C 25.7599 -8.68402 0.0 0
+ +M V30 10 C 25.4506 -7.73779 0.0 0
+ +M V30 END ATOM
+ +M V30 BEGIN BOND
+ +M V30 1 1 1 5
+ +M V30 2 1 5 4
+ +M V30 3 1 4 3
+ +M V30 4 1 3 2
+ +M V30 5 1 2 1
+ +M V30 6 1 6 10
+ +M V30 7 2 10 9
+ +M V30 8 1 9 7
+ +M V30 9 2 7 8
+ +M V30 10 1 8 6
+ M V30 END BOND
+ M V30 END CTAB
+ M V30 END REACTANT
- ket_simple_arrow_retro_arrow_sum_of_products.smi:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -C1CCCC1.C1C=CC=C1.CC(N)C>>OCO
+ +CC(N)C.C1CCCC1.C1C=CC=C1>>OCO |f:1.2|
- ket_simple_arrow_retro_arrow_sum_of_products.smarts:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#6]1-[#6]-[#6]-[#6]-[#6]-1.[#6]1-[#6]=[#6]-[#6]=[#6]-1.[#6]-[#6](-[#7])-[#6]>>[#8]-[#6]-[#8]
+ +[#6]-[#6](-[#7])-[#6].[#6]1-[#6]-[#6]-[#6]-[#6]-1.[#6]1-[#6]=[#6]-[#6]=[#6]-1>>[#8]-[#6]-[#8]
- ket_simple_arrow_retro_arrow_sum_of_products.cml:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.cml:FAILED
+ ---
+ +++
+ @@ -2,42 +2,6 @@
+ <cml>
+ <reaction>
+ <reactantList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="22.8103" y2="-7.14454"/>
+ - <atom id="a1" elementType="C" x2="23.6193" y2="-7.73233"/>
+ - <atom id="a2" elementType="C" x2="23.3103" y2="-8.68342"/>
+ - <atom id="a3" elementType="C" x2="22.3103" y2="-8.68342"/>
+ - <atom id="a4" elementType="C" x2="22.0013" y2="-7.73233"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a4" order="1"/>
+ - <bond atomRefs2="a4 a3" order="1"/>
+ - <bond atomRefs2="a3 a2" order="1"/>
+ - <bond atomRefs2="a2 a1" order="1"/>
+ - <bond atomRefs2="a1 a0" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="26.2603" y2="-7.14393"/>
+ - <atom id="a1" elementType="C" x2="26.7607" y2="-8.68402"/>
+ - <atom id="a2" elementType="C" x2="27.0699" y2="-7.73779"/>
+ - <atom id="a3" elementType="C" x2="25.7599" y2="-8.68402"/>
+ - <atom id="a4" elementType="C" x2="25.4506" y2="-7.73779"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a4" order="1"/>
+ - <bond atomRefs2="a4 a3" order="2">
+ - <bondStereo atomRefs4="a0 a4 a3 a1">C</bondStereo>
+ - </bond>
+ - <bond atomRefs2="a3 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="2">
+ - <bondStereo atomRefs4="a3 a1 a2 a0">C</bondStereo>
+ - </bond>
+ - <bond atomRefs2="a2 a0" order="1"/>
+ - </bondArray>
+ -</molecule>
+ <molecule>
+ <atomArray>
+ <atom id="a0" elementType="C" x2="10.1817" y2="-8.81398"/>
+ @@ -49,6 +13,36 @@
+ <bond atomRefs2="a0 a1" order="1"/>
+ <bond atomRefs2="a1 a2" order="1"/>
+ <bond atomRefs2="a1 a3" order="1"/>
+ + </bondArray>
+ +</molecule>
+ +<molecule>
+ + <atomArray>
+ + <atom id="a0" elementType="C" x2="22.8103" y2="-7.14454"/>
+ + <atom id="a1" elementType="C" x2="23.6193" y2="-7.73233"/>
+ + <atom id="a2" elementType="C" x2="23.3103" y2="-8.68342"/>
+ + <atom id="a3" elementType="C" x2="22.3103" y2="-8.68342"/>
+ + <atom id="a4" elementType="C" x2="22.0013" y2="-7.73233"/>
+ + <atom id="a5" elementType="C" x2="26.2603" y2="-7.14393"/>
+ + <atom id="a6" elementType="C" x2="26.7607" y2="-8.68402"/>
+ + <atom id="a7" elementType="C" x2="27.0699" y2="-7.73779"/>
+ + <atom id="a8" elementType="C" x2="25.7599" y2="-8.68402"/>
+ + <atom id="a9" elementType="C" x2="25.4506" y2="-7.73779"/>
+ + </atomArray>
+ + <bondArray>
+ + <bond atomRefs2="a0 a4" order="1"/>
+ + <bond atomRefs2="a4 a3" order="1"/>
+ + <bond atomRefs2="a3 a2" order="1"/>
+ + <bond atomRefs2="a2 a1" order="1"/>
+ + <bond atomRefs2="a1 a0" order="1"/>
+ + <bond atomRefs2="a5 a9" order="1"/>
+ + <bond atomRefs2="a9 a8" order="2">
+ + <bondStereo atomRefs4="a5 a9 a8 a6">C</bondStereo>
+ + </bond>
+ + <bond atomRefs2="a8 a6" order="1"/>
+ + <bond atomRefs2="a6 a7" order="2">
+ + <bondStereo atomRefs4="a8 a6 a7 a5">C</bondStereo>
+ + </bond>
+ + <bond atomRefs2="a7 a5" order="1"/>
+ </bondArray>
+ </molecule>
+ </reactantList>
- 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 / macos-13-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
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 6 0 0 0 0 0 0 0 0999 V2000
+ - 9.3250 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8250 -3.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.8250 -4.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.8250 -3.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -2.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.8250 -4.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 1 3 2 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 4 6 1 0 0 0 0
+ - 4 7 1 0 0 0 0
+ -M STY 1 1 SUP
+ -M SLB 1 1 1
+ -M SAL 1 7 1 2 3 4 5 6 7
+ -M SMT 1 Boc
+ -M SAP 1 1 1 0
+ -M SDI 1 4 0.0000 0.0000 0.0000 0.0000
+ -M SDI 1 4 0.0000 0.0000 0.0000 0.0000
+ -M END
+ + 0 0
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / macos-13-x86_64-python_test_report
formats.ket_to_rdf
[FAILED]
Raw output
Diff:
- multi.rdf:SUCCEED
+ multi.rdf:FAILED
+ ---
+ +++
+ @@ -7,33 +7,7 @@
+
+ -INDIGO- 0100000000
+
+ - 3 2
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 4 4 0 0 0 0 0 0 0 0999 V2000
+ - 3.5322 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3.5285 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 2.5203 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 2.5178 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 1 3 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 3 0 0 0 0 0 0 0 0999 V2000
+ - 5.2744 -4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.2756 -4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7751 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 1 3 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ + 2 2
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -44,6 +18,26 @@
+ 0.4000 -4.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 3.5322 -4.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 3.5285 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2.5203 -4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2.5178 -3.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2744 -4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.2756 -4.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7751 -3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 1 3 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ + 6 7 1 0 0 0 0
+ M END
+ $MOL
+
- pathway10.rdf:SUCCEED
+ pathway10.rdf:FAILED
+ ---
+ +++
+ @@ -7,118 +7,70 @@
+
+ -INDIGO- 0100000000
+
+ - 7 3
+ -$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
+ - 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
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 0.0000 14.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 14.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8668 14.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 13.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.0000 13.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8690 12.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3 1 2 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 6 2 0 0 0 0
+ - 6 4 1 0 0 0 0
+ - 4 2 2 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -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
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ + 2 1
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 11 11 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
+ + 7.8745 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
+ 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
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 7 8 1 0 0 0 0
+ + 8 10 1 0 0 0 0
+ + 10 9 1 0 0 0 0
+ + 9 7 1 0 0 0 0
+ + 8 11 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 15 15 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
+ 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
+ + 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
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+ M END
+ $MOL
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+ @@ -150,37 +102,143 @@
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+ M END
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- pathway8.rdf:SUCCEED
+ pathway8.rdf:FAILED
- pathway9.rdf:SUCCEED
+ ---
+ +++
+ @@ -12,23 +12,67 @@
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+ -INDIGO-01000000002D
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+ -M END
+ -$MOL
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+ M END
+ $RFMT
+ $RXN
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+ ---
+ +++
+ @@ -12,23 +12,67 @@
+
+ -INDIGO-01000000002D
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+ M END
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+ +M END
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+ 25 49 1 0 0 0 0
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+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 3 0 0 0 0 0 0 0 0999 V2000
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+ -$RFMT
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+ - -INDIGO- 0100000000
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+ - 1 1
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+ - -INDIGO-01000000002D
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+ -M END
+ -$MOL
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+ - -INDIGO-01000000002D
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+ +117107 1 0 0 0 0
+ M END
+ $RFMT
+ $RXN
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / macos-13-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 / macos-13-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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
- ket_simple_arrow_retro_arrow_sum_of_products.b64cdx:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.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 / macos-13-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>
- ket_simple_arrow_retro_arrow_sum_of_products.cdxml:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.cdxml:FAILED
+ ---
+ +++
+ @@ -18,65 +18,63 @@
+ </colortable>
+ <page HeightPages="1" WidthPages="1">
+ <fragment id="4">
+ - <n id="5" p="684.307922 214.336105"/>
+ - <n id="6" p="708.577576 231.969894"/>
+ - <n id="7" p="699.307739 260.502563"/>
+ - <n id="8" p="669.308105 260.502563"/>
+ - <n id="9" p="660.038208 231.969894"/>
+ - <b id="34" B="5" E="9"/>
+ - <b id="35" B="9" E="8"/>
+ - <b id="36" B="8" E="7"/>
+ - <b id="37" B="7" E="6"/>
+ - <b id="38" B="6" E="5"/>
+ - </fragment>
+ - <fragment id="10">
+ - <n id="11" p="787.809326 214.317947"/>
+ - <n id="12" p="802.820984 260.520721"/>
+ - <n id="13" p="812.098145 232.133728"/>
+ - <n id="14" p="772.797729 260.520721"/>
+ - <n id="15" p="763.517517 232.133728"/>
+ - <b id="39" B="11" E="15"/>
+ - <b id="40" B="15" E="14" Order="2"/>
+ - <b id="41" B="14" E="12"/>
+ - <b id="42" B="12" E="13" Order="2"/>
+ - <b id="43" B="13" E="11"/>
+ - </fragment>
+ - <fragment id="16">
+ - <n id="17" p="305.451782 264.419281"/>
+ - <n id="18" p="305.451782 234.419342"/>
+ - <n id="19" p="279.471100 219.419357"/>
+ - <n id="20" Element="7" NumHydrogens="2" p="331.432556 219.419357">
+ + <n id="5" p="305.451782 264.419281"/>
+ + <n id="6" p="305.451782 234.419342"/>
+ + <n id="7" p="279.471100 219.419357"/>
+ + <n id="8" Element="7" NumHydrogens="2" p="331.432556 219.419357">
+ <t p="331.432556 219.419357" LabelJustification="Left">
+ <s font="3" size="10" face="96">NH</s>
+ <s font="3" size="10" face="32">2</s>
+ </t>
+ </n>
+ - <b id="44" B="17" E="18"/>
+ - <b id="45" B="18" E="19"/>
+ - <b id="46" B="18" E="20"/>
+ + <b id="33" B="5" E="6"/>
+ + <b id="34" B="6" E="7"/>
+ + <b id="35" B="6" E="8"/>
+ </fragment>
+ - <fragment id="21">
+ - <n id="22" Element="8" NumHydrogens="1" p="447.682739 234.419342">
+ + <fragment id="9">
+ + <n id="10" p="684.307922 214.336105"/>
+ + <n id="11" p="708.577576 231.969894"/>
+ + <n id="12" p="699.307739 260.502563"/>
+ + <n id="13" p="669.308105 260.502563"/>
+ + <n id="14" p="660.038208 231.969894"/>
+ + <n id="15" p="787.809326 214.317947"/>
+ + <n id="16" p="802.820984 260.520721"/>
+ + <n id="17" p="812.098145 232.133728"/>
+ + <n id="18" p="772.797729 260.520721"/>
+ + <n id="19" p="763.517517 232.133728"/>
+ + <b id="36" B="10" E="14"/>
+ + <b id="37" B="14" E="13"/>
+ + <b id="38" B="13" E="12"/>
+ + <b id="39" B="12" E="11"/>
+ + <b id="40" B="11" E="10"/>
+ + <b id="41" B="15" E="19"/>
+ + <b id="42" B="19" E="18" Order="2"/>
+ + <b id="43" B="18" E="16"/>
+ + <b id="44" B="16" E="17" Order="2"/>
+ + <b id="45" B="17" E="15"/>
+ + </fragment>
+ + <fragment id="20">
+ + <n id="21" Element="8" NumHydrogens="1" p="447.682739 234.419342">
+ <t p="447.682739 234.419342" LabelJustification="Left">
+ <s font="3" size="10" face="96">OH</s>
+ </t>
+ </n>
+ - <n id="23" p="473.662689 249.419312"/>
+ - <n id="24" Element="8" NumHydrogens="1" p="499.644470 234.419342">
+ + <n id="22" p="473.662689 249.419312"/>
+ + <n id="23" Element="8" NumHydrogens="1" p="499.644470 234.419342">
+ <t p="499.644470 234.419342" LabelJustification="Left">
+ <s font="3" size="10" face="96">OH</s>
+ </t>
+ </n>
+ + <b id="46" B="21" E="22"/>
+ <b id="47" B="22" E="23"/>
+ - <b id="48" B="23" E="24"/>
+ </fragment>
+ - <arrow id="25" BoundingBox="410.563293 237.419312 358.770416 237.419312" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="410.563293 237.419312 0.000000" Tail3D="358.770416 237.419312 0.000000"/>
+ - <arrow id="28" BoundingBox="624.753784 236.999985 551.250000 236.999985" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="624.753784 236.999985 0.000000" Tail3D="551.250000 236.999985 0.000000"/>
+ - <graphic id="49" SupersededBy="28" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="624.753784 236.999985 551.250000 236.999985"/>
+ - <graphic id="31" BoundingBox="737.557800 249.419342 737.557800 241.919342" GraphicType="Symbol" SymbolType="Plus"/>
+ + <arrow id="24" BoundingBox="410.563293 237.419312 358.770416 237.419312" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="410.563293 237.419312 0.000000" Tail3D="358.770416 237.419312 0.000000"/>
+ + <arrow id="27" BoundingBox="624.753784 236.999985 551.250000 236.999985" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="624.753784 236.999985 0.000000" Tail3D="551.250000 236.999985 0.000000"/>
+ + <graphic id="48" SupersededBy="27" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="624.753784 236.999985 551.250000 236.999985"/>
+ + <graphic id="30" BoundingBox="737.557800 249.419342 737.557800 241.919342" GraphicType="Symbol" SymbolType="Plus"/>
+ <scheme>
+ - <step ReactionStepReactants="4 10" ReactionStepProducts="21" ReactionStepArrows="25"/>
+ - <step ReactionStepReactants="16" ReactionStepProducts="21" ReactionStepArrows="49"/>
+ + <step ReactionStepReactants="4" ReactionStepProducts="20" ReactionStepArrows="24"/>
+ + <step ReactionStepReactants="9" ReactionStepProducts="20" ReactionStepArrows="48"/>
+ </scheme>
+ </page>
+ </CDXML>
Check failure on line 1 in api/tests/integration/ref/formats/ketcher.py.out
github-actions / macos-13-x86_64-python_test_report
ketcher.multistep_to_rxn_smiles
[FAILED]
Raw output
Diff:
- C1CCC1.C1CC1>>C1CCCCCC1.C1CCCC1.C1C=CC=CC=1.P
+ C1CCC1.C1CC1>>C1CCCCCC1.C1CCCC1.C1C=CC=CC=1.P |f:0.1|
- 2 4
+ 1 4
- 4 4 0 0 0 0 0 0 0 0999 V2000
+ 7 7 0 0 0 0 0 0 0 0999 V2000
- 1 2 1 0 0 0 0
- 1 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 3 4 1 0 0 0 0
- M END
- $MOL
- -INDIGO-01000000002D
- 3 3 0 0 0 0 0 0 0 0999 V2000
- 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 6 7 1 0 0 0 0
Check failure on line 1 in api/c/tests/unit/tests/layout.cpp
github-actions / macos-13-x86_64-python_test_report
layout.acs_style_reaction
[ERROR]
Raw output
Error:
Traceback (most recent call last):
File "/Users/runner/work/Indigo/Indigo/api/tests/integration/test.py", line 368, in run_test_module
runpy.run_path(module_filename, run_name="__main__")
~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "<frozen runpy>", line 287, in run_path
File "<frozen runpy>", line 98, in _run_module_code
File "<frozen runpy>", line 88, in _run_code
File "/Users/runner/work/Indigo/Indigo/api/tests/integration/tests/layout/acs_style_reaction.py", line 36, in <module>
res = reactionLayoutDiff(
indigo,
...<3 lines>...
update_format="ket",
)
File "/Users/runner/work/Indigo/Indigo/api/tests/integration/common/env_indigo.py", line 297, in reactionLayoutDiff
r2.getMolecule(m.index()).molfile(),
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^
File "/Library/Frameworks/Python.framework/Versions/3.13/lib/python3.13/site-packages/indigo/indigo/indigo_object.py", line 271, in molfile
return IndigoLib.checkResultString(self._lib().indigoMolfile(self.id))
~~~~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Library/Frameworks/Python.framework/Versions/3.13/lib/python3.13/site-packages/indigo/indigo/indigo_lib.py", line 1104, in checkResultString
return IndigoLib.checkResultPtr(result, exception_class).decode()
~~~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Library/Frameworks/Python.framework/Versions/3.13/lib/python3.13/site-packages/indigo/indigo/indigo_lib.py", line 1097, in checkResultPtr
raise exception_class(IndigoLib.lib.indigoGetLastError())
indigo.indigo.indigo_exception.IndigoException: array: invalid index 1 (size=1)
Check failure on line 1 in rendering
github-actions / macos-13-x86_64-python_test_report
rendering.render_reactions
[FAILED]
Raw output
Diff:
- issue_2513.png rendering status: OK
+ issue_2513.png rendering status: Problem: Images have different sizes: 419x147 (ref) and 323x140 (out)
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'
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