Backmerge: #1239 CDX: An abbreviation appears in the upper left corner of a Func…

api/tests/integration/ref/formats/cdx_export.py.out

@@ -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 ***

api/tests/integration/tests/formats/cdx_export.py

@@ -25,6 +25,7 @@ def find_diff(a, b):
     "enhanced_stereo1",
     "enhanced_stereo2",
     "enhanced_stereo3",
+    "two_bn",
 ]
 
 ref_path = joinPathPy("ref/", __file__)

api/tests/integration/tests/formats/molecules/two_bn.mol

@@ -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

api/tests/integration/tests/formats/ref/CarbonylReduction_Rxn2.b64cdx

@@ -1 +1 @@
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