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#1033 CDXML: expanded abbreviation opens as contracted from .cdxm fil…
…es (#1209)
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Dmitry Malysh
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Aug 7, 2023
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127 changes: 127 additions & 0 deletions
127
api/tests/integration/ref/formats/cdxml_ket_expanded.py.out
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,127 @@ | ||
| *** CDXML to KET *** | ||
| { | ||
| "root": { | ||
| "nodes": [ | ||
| { | ||
| "$ref": "mol0" | ||
| }, | ||
| { | ||
| "$ref": "mol1" | ||
| } | ||
| ] | ||
| }, | ||
| "mol0": { | ||
| "type": "molecule", | ||
| "atoms": [ | ||
| { | ||
| "label": "C", | ||
| "location": [ | ||
| 1.8660635948181153, | ||
| -2.6999735832214357, | ||
| 0.0 | ||
| ] | ||
| }, | ||
| { | ||
| "label": "C", | ||
| "location": [ | ||
| 1.0, | ||
| -3.199960231781006, | ||
| 0.0 | ||
| ] | ||
| }, | ||
| { | ||
| "label": "O", | ||
| "location": [ | ||
| 1.8660635948181153, | ||
| -1.700000286102295, | ||
| 0.0 | ||
| ] | ||
| } | ||
| ], | ||
| "bonds": [ | ||
| { | ||
| "type": 1, | ||
| "atoms": [ | ||
| 1, | ||
| 0 | ||
| ] | ||
| }, | ||
| { | ||
| "type": 2, | ||
| "atoms": [ | ||
| 0, | ||
| 2 | ||
| ] | ||
| } | ||
| ], | ||
| "sgroups": [ | ||
| { | ||
| "type": "SUP", | ||
| "atoms": [ | ||
| 0, | ||
| 1, | ||
| 2 | ||
| ], | ||
| "name": "Ac", | ||
| "expanded": true | ||
| } | ||
| ] | ||
| }, | ||
| "mol1": { | ||
| "type": "molecule", | ||
| "atoms": [ | ||
| { | ||
| "label": "C", | ||
| "location": [ | ||
| 6.266063213348389, | ||
| -1.9999737739562989, | ||
| 0.0 | ||
| ] | ||
| }, | ||
| { | ||
| "label": "C", | ||
| "location": [ | ||
| 5.400000095367432, | ||
| -2.499960422515869, | ||
| 0.0 | ||
| ] | ||
| }, | ||
| { | ||
| "label": "O", | ||
| "location": [ | ||
| 6.266063213348389, | ||
| -1.0, | ||
| 0.0 | ||
| ] | ||
| } | ||
| ], | ||
| "bonds": [ | ||
| { | ||
| "type": 1, | ||
| "atoms": [ | ||
| 1, | ||
| 0 | ||
| ] | ||
| }, | ||
| { | ||
| "type": 2, | ||
| "atoms": [ | ||
| 0, | ||
| 2 | ||
| ] | ||
| } | ||
| ], | ||
| "sgroups": [ | ||
| { | ||
| "type": "SUP", | ||
| "atoms": [ | ||
| 0, | ||
| 1, | ||
| 2 | ||
| ], | ||
| "name": "Ac", | ||
| "expanded": true | ||
| } | ||
| ] | ||
| } | ||
| } |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,21 @@ | ||
| import os | ||
| import sys | ||
|
|
||
| sys.path.append( | ||
| os.path.normpath( | ||
| os.path.join(os.path.abspath(__file__), "..", "..", "..", "common") | ||
| ) | ||
| ) | ||
|
|
||
| from env_indigo import * # noqa | ||
|
|
||
| indigo = Indigo() | ||
|
|
||
| indigo.setOption("json-saving-pretty", True) | ||
| print("*** CDXML to KET ***") | ||
| ref_path = joinPathPy("ref/", __file__) | ||
| mol = indigo.loadMoleculeFromFile( | ||
| joinPathPy("ref/cdxml_ket_expanded.cdxml", __file__) | ||
| ) | ||
|
|
||
| print(mol.json()) |
55 changes: 55 additions & 0 deletions
55
api/tests/integration/tests/formats/ref/cdxml_ket_expanded.cdxml
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,55 @@ | ||
| <?xml version="1.0" encoding="UTF-8"?> | ||
| <!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd"> | ||
| <CDXML BondLength="30.000000" LabelFont="3" CaptionFont="4"> | ||
| <fonttable id="1"> | ||
| <font id="2" charset="utf-8" name="Arial"/> | ||
| <font id="3" charset="utf-8" name="Times New Roman"/> | ||
| </fonttable> | ||
| <colortable> | ||
| <color r="1" g="1" b="1"/> | ||
| <color r="0" g="0" b="0"/> | ||
| <color r="1" g="0" b="0"/> | ||
| <color r="1" g="1" b="0"/> | ||
| <color r="0" g="1" b="0"/> | ||
| <color r="0" g="1" b="1"/> | ||
| <color r="0" g="0" b="1"/> | ||
| <color r="1" g="0" b="1"/> | ||
| <color r="0.5" g="0.5" b="0.5"/> | ||
| </colortable> | ||
| <page HeightPages="1" WidthPages="1"> | ||
| <fragment id="4"> | ||
| <n id="15" NodeType="Fragment"> | ||
| <fragment id="16"> | ||
| <n id="5" p="55.981907 80.999207"/> | ||
| <n id="6" p="30.000000 95.998810"/> | ||
| <n id="7" Element="8" NumHydrogens="0" p="55.981907 51.000008"> | ||
| <t p="55.981907 51.000008" LabelJustification="Left"> | ||
| <s font="3" size="10" face="96">O</s> | ||
| </t> | ||
| </n> | ||
| <b id="11" B="6" E="5"/> | ||
| <b id="12" B="5" E="7" Order="2"/> | ||
| </fragment> | ||
| <t LabelJustification="Left" LabelAlignment="Above"> | ||
| <s>Ac</s> | ||
| </t> | ||
| </n> | ||
| <n id="17" NodeType="Fragment"> | ||
| <fragment id="18"> | ||
| <n id="8" p="187.981903 59.999214"/> | ||
| <n id="9" p="162.000000 74.998810"/> | ||
| <n id="10" Element="8" NumHydrogens="0" p="187.981903 30.000000"> | ||
| <t p="187.981903 30.000000" LabelJustification="Left"> | ||
| <s font="3" size="10" face="96">O</s> | ||
| </t> | ||
| </n> | ||
| <b id="13" B="9" E="8"/> | ||
| <b id="14" B="8" E="10" Order="2"/> | ||
| </fragment> | ||
| <t LabelJustification="Left" LabelAlignment="Above"> | ||
| <s>Ac</s> | ||
| </t> | ||
| </n> | ||
| </fragment> | ||
| </page> | ||
| </CDXML> |
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