ket monomers

epam · Dec 5, 2023 · 8e36fac · 8e36fac
1 parent 175a668
commit 8e36fac
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Showing 7 changed files with 6 additions and 4 deletions.
diff --git a/api/tests/integration/tests/formats/molecules/conj_no_class.ket b/api/tests/integration/tests/formats/molecules/conj_no_class.ket
@@ -3804,6 +3804,7 @@
         "type": "monomerTemplate",
         "id": "Sec_10",
         "classHELM": "PEPTIDE",
+        "name": "Sec",
         "alias": "U",
         "attachmentPoints": [
             {

diff --git a/api/tests/integration/tests/formats/molecules/dala.ket b/api/tests/integration/tests/formats/molecules/dala.ket
@@ -12,6 +12,7 @@
         "id": "ala_23",
         "class": "D-AminoAcid",
         "classHELM": "PEPTIDE",
+        "name": "ala",
         "alias": "da",
         "naturalAnalog": "Ala",
         "naturalAnalogShort": "A",

diff --git a/api/tests/integration/tests/formats/molecules/dcysteine.ket b/api/tests/integration/tests/formats/molecules/dcysteine.ket
@@ -12,6 +12,7 @@
         "id": "cys_27",
         "class": "D-AminoAcid",
         "classHELM": "PEPTIDE",
+        "name": "dcys",
         "alias": "dc",
         "naturalAnalog": "Cys",
         "naturalAnalogShort": "C",

diff --git a/api/tests/integration/tests/formats/ref/conj_no_class.mol b/api/tests/integration/tests/formats/ref/conj_no_class.mol
@@ -660,7 +660,7 @@ M  V30 0 0.000000 0.000000 0.000000) LABEL=K CLASS=AA SAP=(3 1 11 Al) SAP=(3 -
 M  V30 4 12 Br) SAP=(3 9 10 Cx)
 M  V30 END SGROUP
 M  V30 END CTAB
-M  V30 TEMPLATE 11 AA/U/U
+M  V30 TEMPLATE 11 AA/Sec/U
 M  V30 BEGIN CTAB
 M  V30 COUNTS 9 8 4 0 0
 M  V30 BEGIN ATOM

diff --git a/api/tests/integration/tests/formats/ref/dala.mol b/api/tests/integration/tests/formats/ref/dala.mol
@@ -10,7 +10,7 @@ M  V30 BEGIN BOND
 M  V30 END BOND
 M  V30 END CTAB
 M  V30 BEGIN TEMPLATE
-M  V30 TEMPLATE 1 dAA/a/a NATREPLACE=AA/A
+M  V30 TEMPLATE 1 dAA/ala/a NATREPLACE=AA/A
 M  V30 BEGIN CTAB
 M  V30 COUNTS 7 6 3 0 0
 M  V30 BEGIN ATOM

diff --git a/api/tests/integration/tests/formats/ref/dcysteine.mol b/api/tests/integration/tests/formats/ref/dcysteine.mol
@@ -10,7 +10,7 @@ M  V30 BEGIN BOND
 M  V30 END BOND
 M  V30 END CTAB
 M  V30 BEGIN TEMPLATE
-M  V30 TEMPLATE 1 dAA/c/c NATREPLACE=AA/C
+M  V30 TEMPLATE 1 dAA/dcys/c NATREPLACE=AA/C
 M  V30 BEGIN CTAB
 M  V30 COUNTS 9 8 4 0 0
 M  V30 BEGIN ATOM

diff --git a/core/indigo-core/molecule/src/molecule_json_loader.cpp b/core/indigo-core/molecule/src/molecule_json_loader.cpp
@@ -1543,7 +1543,6 @@ void MoleculeJsonLoader::loadMolecule(BaseMolecule& mol, bool load_arrows)
         auto mon_id1 = monomer_id_mapping.at(extract_id(ep1["monomerId"].GetString(), "monomer"));
         auto mon_id2 = monomer_id_mapping.at(extract_id(ep2["monomerId"].GetString(), "monomer"));
 
-
         std::string atp1 = convertAPFromHELM(ep1["attachmentPointId"].GetString());
         std::string atp2 = convertAPFromHELM(ep2["attachmentPointId"].GetString());