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Revert: #1033 CDXML: expanded abbreviation opens as contracted from .cdxm files #1234

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merged 1 commit into from
Aug 21, 2023
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Revert: #1033 CDXML: expanded abbreviation opens as contracted from .cdxm files #1234

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4 changes: 0 additions & 4 deletions api/tests/integration/ref/formats/cdx.py.out
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Original file line number Diff line number Diff line change
Expand Up @@ -115,25 +115,21 @@ M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SLB 4 1 1 2 2 3 3 4 4
M SAL 1 5 1 2 3 4 5
M SMT 1 bAla
M SDS EXP 1 1
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SAL 2 8 6 7 8 9 10 11 12 13
M SAL 2 6 14 15 16 17 18 19
M SMT 2 D-Trp
M SDS EXP 1 2
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SAL 3 8 20 21 22 23 24 25 26 27
M SAL 3 6 28 29 30 31 32 33
M SMT 3 Trp
M SDS EXP 1 3
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SAL 4 8 34 35 36 37 38 39 40 41
M SAL 4 8 42 43 44 45 46 47 48 49
M SMT 4 PAThr
M SDS EXP 1 4
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M END
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127 changes: 0 additions & 127 deletions api/tests/integration/ref/formats/cdxml_ket_expanded.py.out
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12 changes: 0 additions & 12 deletions api/tests/integration/ref/formats/cdxml_to_mol.py.out
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Original file line number Diff line number Diff line change
Expand Up @@ -101,28 +101,23 @@ M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP
M SLB 5 1 1 2 2 3 3 4 4 5 5
M SAL 1 8 13 14 15 16 17 18 19 20
M SMT 1 OBn
M SDS EXP 1 1
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SAL 2 1 28
M SMT 2 OR
M SDS EXP 1 2
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SAL 3 2 31 32
M SMT 3 OCH3
M SDS EXP 1 3
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SAL 4 2 35 36
M SMT 4 OCH3
M SDS EXP 1 4
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M SAL 5 8 37 38 39 40 41 42 43 44
M SAL 5 1 45
M SMT 5 O2SPh
M SDS EXP 1 5
M SDI 5 4 0.0000 0.0000 0.0000 0.0000
M SDI 5 4 0.0000 0.0000 0.0000 0.0000
M END
Expand Down Expand Up @@ -322,12 +317,10 @@ M STY 2 1 SUP 2 SUP
M SLB 2 1 1 2 2
M SAL 1 2 9 10
M SMT 1 HATU
M SDS EXP 1 1
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SAL 2 2 19 20
M SMT 2 DCM
M SDS EXP 1 2
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M END
Expand Down Expand Up @@ -418,7 +411,6 @@ M SLB 4 1 1 2 2 3 3 4 4
M SCN 1 4 HT
M SAL 1 4 1 2 3 4
M SMT 1 test
M SDS EXP 1 1
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SAL 2 4 11 12 13 14
Expand Down Expand Up @@ -857,25 +849,21 @@ M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SLB 4 1 1 2 2 3 3 4 4
M SAL 1 5 1 2 3 4 5
M SMT 1 bAla
M SDS EXP 1 1
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SDI 1 4 0.0000 0.0000 0.0000 0.0000
M SAL 2 8 6 7 8 9 10 11 12 13
M SAL 2 6 14 15 16 17 18 19
M SMT 2 D-Trp
M SDS EXP 1 2
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SDI 2 4 0.0000 0.0000 0.0000 0.0000
M SAL 3 8 20 21 22 23 24 25 26 27
M SAL 3 6 28 29 30 31 32 33
M SMT 3 Trp
M SDS EXP 1 3
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SDI 3 4 0.0000 0.0000 0.0000 0.0000
M SAL 4 8 34 35 36 37 38 39 40 41
M SAL 4 8 42 43 44 45 46 47 48 49
M SMT 4 PAThr
M SDS EXP 1 4
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M SDI 4 4 0.0000 0.0000 0.0000 0.0000
M END
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21 changes: 0 additions & 21 deletions api/tests/integration/tests/formats/cdxml_ket_expanded.py
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55 changes: 0 additions & 55 deletions api/tests/integration/tests/formats/ref/cdxml_ket_expanded.cdxml
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2 changes: 1 addition & 1 deletion core/indigo-core/molecule/src/molecule_cdxml_loader.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -628,7 +628,7 @@ void MoleculeCdxmlLoader::_addBracket(BaseMolecule& mol, const CdxmlBracket& bra
if (bracket.is_superatom)
{
Superatom& sa = (Superatom&)sgroup;
sa.contracted = DisplayOption::Expanded;
sa.contracted = DisplayOption::Contracted;
sa.subscript.readString(bracket.label.c_str(), true);
}
else
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