Revert "#1033 CDXML: expanded abbreviation opens as contracted from .…

…cdxm files" (#1234)
epam · Aug 21, 2023 · 490145e · 490145e
1 parent 9c46ebd
commit 490145e
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Showing 6 changed files with 1 addition and 220 deletions.
diff --git a/api/tests/integration/ref/formats/cdx.py.out b/api/tests/integration/ref/formats/cdx.py.out
@@ -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

diff --git a/api/tests/integration/ref/formats/cdxml_ket_expanded.py.out b/api/tests/integration/ref/formats/cdxml_ket_expanded.py.out
diff --git a/api/tests/integration/ref/formats/cdxml_to_mol.py.out b/api/tests/integration/ref/formats/cdxml_to_mol.py.out
@@ -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
@@ -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
@@ -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
@@ -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

diff --git a/api/tests/integration/tests/formats/cdxml_ket_expanded.py b/api/tests/integration/tests/formats/cdxml_ket_expanded.py
diff --git a/api/tests/integration/tests/formats/ref/cdxml_ket_expanded.cdxml b/api/tests/integration/tests/formats/ref/cdxml_ket_expanded.cdxml
diff --git a/core/indigo-core/molecule/src/molecule_cdxml_loader.cpp b/core/indigo-core/molecule/src/molecule_cdxml_loader.cpp
@@ -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