diff --git a/api/tests/integration/ref/formats/cdx_export.py.out b/api/tests/integration/ref/formats/cdx_export.py.out index 73a50a2656..b122f50c7b 100644 --- a/api/tests/integration/ref/formats/cdx_export.py.out +++ b/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 *** diff --git a/api/tests/integration/tests/formats/cdx_export.py b/api/tests/integration/tests/formats/cdx_export.py index d309034549..200d3c3d55 100644 --- a/api/tests/integration/tests/formats/cdx_export.py +++ b/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__) diff --git a/api/tests/integration/tests/formats/molecules/two_bn.mol b/api/tests/integration/tests/formats/molecules/two_bn.mol new file mode 100644 index 0000000000..eb1bc6ffa8 --- /dev/null +++ b/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 diff --git a/api/tests/integration/tests/formats/ref/AlcoholOxidation_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/AlcoholOxidation_Rxn1.b64cdx index a06648d550..fa2011e7e7 100644 --- a/api/tests/integration/tests/formats/ref/AlcoholOxidation_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/AlcoholOxidation_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Amidation_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/Amidation_Rxn2.b64cdx index dc6d70105e..0c4988079a 100644 --- a/api/tests/integration/tests/formats/ref/Amidation_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/Amidation_Rxn2.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx index 6dd157a5bc..28ec754d4a 100644 --- a/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/BuchwaldHartwig_Rxn2.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/CarbonylReduction_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/CarbonylReduction_Rxn1.b64cdx index 51e99ce98b..2ad20784e6 100644 --- a/api/tests/integration/tests/formats/ref/CarbonylReduction_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/CarbonylReduction_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Reductive Amination_Rxn1.b64cdx b/api/tests/integration/tests/formats/ref/Reductive Amination_Rxn1.b64cdx index d589cf42c4..fb82989f7e 100644 --- a/api/tests/integration/tests/formats/ref/Reductive Amination_Rxn1.b64cdx +++ b/api/tests/integration/tests/formats/ref/Reductive Amination_Rxn1.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx index 5890b20d63..b2aa270595 100644 --- a/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx +++ b/api/tests/integration/tests/formats/ref/Suzuki_Rxn2.b64cdx @@ -1 +1 @@ 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\ No newline at end of file diff --git a/api/tests/integration/tests/formats/ref/two_bn.b64cdx b/api/tests/integration/tests/formats/ref/two_bn.b64cdx new file mode 100644 index 0000000000..b542495e9b --- /dev/null +++ b/api/tests/integration/tests/formats/ref/two_bn.b64cdx @@ -0,0 +1 @@ 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\ No newline at end of file diff --git a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp index 7e309983b5..eed5076d2c 100644 --- a/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp +++ b/core/indigo-core/molecule/src/molecule_cdxml_saver.cpp @@ -142,6 +142,9 @@ void MoleculeCdxmlSaver::writeBinaryValue(const XMLAttribute* pAttr, int16_t tag int16_t val = pAttr->IntValue(); switch (tag) { + case kCDXProp_Node_Type: + val = KNodeTypeNameToInt.at(pAttr->Value()); + break; case kCDXProp_Graphic_Type: val = kCDXPropGraphicTypeStrToID.at(pAttr->Value()); break;