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Revert "#1033 CDXML: expanded abbreviation opens as contracted from .cdxm files" (#1234)
1 parent 9c46ebd commit 490145e

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6 files changed

+1
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‎api/tests/integration/ref/formats/cdx.py.out

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@@ -115,25 +115,21 @@ M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
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M SLB 4 1 1 2 2 3 3 4 4
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M SAL 1 5 1 2 3 4 5
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M SMT 1 bAla
118-
M SDS EXP 1 1
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SAL 2 8 6 7 8 9 10 11 12 13
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M SAL 2 6 14 15 16 17 18 19
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M SMT 2 D-Trp
124-
M SDS EXP 1 2
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SAL 3 8 20 21 22 23 24 25 26 27
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M SAL 3 6 28 29 30 31 32 33
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M SMT 3 Trp
130-
M SDS EXP 1 3
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SAL 4 8 34 35 36 37 38 39 40 41
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M SAL 4 8 42 43 44 45 46 47 48 49
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M SMT 4 PAThr
136-
M SDS EXP 1 4
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M END

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

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

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@@ -101,28 +101,23 @@ M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP
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M SLB 5 1 1 2 2 3 3 4 4 5 5
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M SAL 1 8 13 14 15 16 17 18 19 20
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M SMT 1 OBn
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M SDS EXP 1 1
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SAL 2 1 28
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M SMT 2 OR
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M SDS EXP 1 2
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SAL 3 2 31 32
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M SMT 3 OCH3
114-
M SDS EXP 1 3
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SAL 4 2 35 36
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M SMT 4 OCH3
119-
M SDS EXP 1 4
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M SAL 5 8 37 38 39 40 41 42 43 44
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M SAL 5 1 45
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M SMT 5 O2SPh
125-
M SDS EXP 1 5
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M SDI 5 4 0.0000 0.0000 0.0000 0.0000
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M SDI 5 4 0.0000 0.0000 0.0000 0.0000
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M END
@@ -322,12 +317,10 @@ M STY 2 1 SUP 2 SUP
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M SLB 2 1 1 2 2
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M SAL 1 2 9 10
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M SMT 1 HATU
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M SDS EXP 1 1
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SAL 2 2 19 20
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M SMT 2 DCM
330-
M SDS EXP 1 2
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M END
@@ -418,7 +411,6 @@ M SLB 4 1 1 2 2 3 3 4 4
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M SCN 1 4 HT
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M SAL 1 4 1 2 3 4
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M SMT 1 test
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M SDS EXP 1 1
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SAL 2 4 11 12 13 14
@@ -857,25 +849,21 @@ M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
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M SLB 4 1 1 2 2 3 3 4 4
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M SAL 1 5 1 2 3 4 5
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M SMT 1 bAla
860-
M SDS EXP 1 1
861852
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
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M SDI 1 4 0.0000 0.0000 0.0000 0.0000
863854
M SAL 2 8 6 7 8 9 10 11 12 13
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M SAL 2 6 14 15 16 17 18 19
865856
M SMT 2 D-Trp
866-
M SDS EXP 1 2
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M SDI 2 4 0.0000 0.0000 0.0000 0.0000
868858
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
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M SAL 3 8 20 21 22 23 24 25 26 27
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M SAL 3 6 28 29 30 31 32 33
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M SMT 3 Trp
872-
M SDS EXP 1 3
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SDI 3 4 0.0000 0.0000 0.0000 0.0000
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M SAL 4 8 34 35 36 37 38 39 40 41
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M SAL 4 8 42 43 44 45 46 47 48 49
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M SMT 4 PAThr
878-
M SDS EXP 1 4
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M SDI 4 4 0.0000 0.0000 0.0000 0.0000
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M END

‎api/tests/integration/tests/formats/cdxml_ket_expanded.py

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‎api/tests/integration/tests/formats/ref/cdxml_ket_expanded.cdxml

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‎core/indigo-core/molecule/src/molecule_cdxml_loader.cpp

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@@ -628,7 +628,7 @@ void MoleculeCdxmlLoader::_addBracket(BaseMolecule& mol, const CdxmlBracket& bra
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if (bracket.is_superatom)
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{
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Superatom& sa = (Superatom&)sgroup;
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sa.contracted = DisplayOption::Expanded;
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sa.contracted = DisplayOption::Contracted;
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sa.subscript.readString(bracket.label.c_str(), true);
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}
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else

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