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Backmerge: #1239 CDX: An abbreviation appears in the upper left corne…
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…r of a Func… (#1270)
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even1024 authored Sep 14, 2023
1 parent 88a4ad6 commit fb58d5b
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Showing 28 changed files with 79 additions and 23 deletions.
1 change: 1 addition & 0 deletions api/tests/integration/ref/formats/cdx_export.py.out
Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@ enhanced_stereo1:success
enhanced_stereo2:success
enhanced_stereo3:success
stereo_either-0020:success
two_bn:success
*** KET to CDX ***
agents:success
*** CDXML to CDX ***
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1 change: 1 addition & 0 deletions api/tests/integration/tests/formats/cdx_export.py
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Expand Up @@ -25,6 +25,7 @@ def find_diff(a, b):
"enhanced_stereo1",
"enhanced_stereo2",
"enhanced_stereo3",
"two_bn",
]

ref_path = joinPathPy("ref/", __file__)
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50 changes: 50 additions & 0 deletions api/tests/integration/tests/formats/molecules/two_bn.mol
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@@ -0,0 +1,50 @@

-INDIGO-08232306022D

0 0 0 0 0 0 0 0 0 0 0 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.8 -8.025 0.0 0
M V30 2 C 5.8 -9.02542 0.0 0
M V30 3 C 4.93325 -9.52563 0.0 0
M V30 4 C 4.93325 -10.5305 0.0 0
M V30 5 C 5.80218 -11.0253 0.0 0
M V30 6 C 6.66348 -10.5259 0.0 0
M V30 7 C 6.66348 -9.52515 0.0 0
M V30 8 C 10.125 -8.025 0.0 0
M V30 9 C 10.125 -9.02542 0.0 0
M V30 10 C 9.25825 -9.52563 0.0 0
M V30 11 C 9.25825 -10.5305 0.0 0
M V30 12 C 10.1272 -11.0253 0.0 0
M V30 13 C 10.9885 -10.5259 0.0 0
M V30 14 C 10.9885 -9.52515 0.0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 2 3
M V30 2 1 7 2
M V30 3 2 6 7
M V30 4 1 5 6
M V30 5 2 4 5
M V30 6 1 3 4
M V30 7 1 2 1
M V30 8 2 9 10
M V30 9 1 14 9
M V30 10 2 13 14
M V30 11 1 12 13
M V30 12 2 11 12
M V30 13 1 10 11
M V30 14 1 9 8
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 1 ATOMS=(7 1 2 3 4 5 6 7) BRKXYZ=(9 0.000000 0.000000 0.000000 0-
M V30 .000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0.0000-
M V30 00 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00-
M V30 0000) LABEL=Bn SAP=(3 1 0 )
M V30 2 SUP 2 ATOMS=(7 8 9 10 11 12 13 14) BRKXYZ=(9 0.000000 0.000000 0.000-
M V30 000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000) BRKXYZ=(9 0-
M V30 .000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000-
M V30 0.000000) LABEL=Bn SAP=(3 8 0 )
M V30 END SGROUP
M V30 END CTAB
M END

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