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merge fix
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@even1024
even1024 committed Feb 3, 2025
1 parent f6c2d63 commit ee43cb6
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Showing 19 changed files with 746 additions and 540 deletions.
58 changes: 29 additions & 29 deletions api/tests/integration/tests/formats/reactions/ket_retro_arrow.ket
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Original file line number Diff line number Diff line change
Expand Up @@ -31,34 +31,26 @@
"type": "molecule",
"atoms": [
{
"label": "C",
"location": [
1.366025,
-0.75,
0.0
]
},
{
"label": "C",
"label": "O",
"location": [
1.366025,
5.232051,
0.25,
0.0
]
},
{
"label": "C",
"location": [
0.5,
0.75,
6.098076,
-0.25,
0.0
]
},
{
"label": "N",
"label": "O",
"location": [
2.232051,
0.75,
6.964102,
0.25,
0.0
]
}
Expand All @@ -77,40 +69,41 @@
1,
2
]
},
{
"type": 1,
"atoms": [
1,
3
]
}
]
},
"mol1": {
"type": "molecule",
"atoms": [
{
"label": "O",
"label": "C",
"location": [
5.232051,
1.366025,
-0.75,
0.0
]
},
{
"label": "C",
"location": [
1.366025,
0.25,
0.0
]
},
{
"label": "C",
"location": [
6.098076,
-0.25,
0.5,
0.75,
0.0
]
},
{
"label": "O",
"label": "N",
"location": [
6.964102,
0.25,
2.232051,
0.75,
0.0
]
}
Expand All @@ -129,6 +122,13 @@
1,
2
]
},
{
"type": 1,
"atoms": [
1,
3
]
}
]
}
Expand Down
2 changes: 1 addition & 1 deletion api/tests/integration/tests/formats/ref/agents.b64cdx
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
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58 changes: 29 additions & 29 deletions api/tests/integration/tests/formats/ref/agents.cdxml
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Original file line number Diff line number Diff line change
Expand Up @@ -42,46 +42,46 @@
<b id="42" B="11" E="13"/>
</fragment>
<fragment id="14">
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<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">
<t p="480.879944 86.759514" LabelJustification="Left">
<s font="3" size="10" face="96">OH</s>
<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>
<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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<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>
<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"/>
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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="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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<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" ReactionStepObjectsAboveArrow="14" ReactionStepArrows="28"/>
</scheme>
</page>
</CDXML>
2 changes: 1 addition & 1 deletion api/tests/integration/tests/formats/ref/ket_retro_arrow.b64cdx
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
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38 changes: 19 additions & 19 deletions api/tests/integration/tests/formats/ref/ket_retro_arrow.cdxml
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Original file line number Diff line number Diff line change
Expand Up @@ -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">
<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>
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<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="11" p="182.942276 7.500000"/>
<n id="12" Element="8" NumHydrogens="1" p="208.923050 -7.500000">
<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="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>
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<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="8" ReactionStepProducts="4" ReactionStepArrows="21"/>
</scheme>
</page>
</CDXML>
2 changes: 1 addition & 1 deletion api/tests/integration/tests/formats/ref/ket_retro_arrow_sum_of_reactants.b64cdx
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
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