diff --git a/api/tests/integration/tests/formats/molecules/conj_no_class.ket b/api/tests/integration/tests/formats/molecules/conj_no_class.ket index ed4d5f4645..1c39f782fb 100644 --- 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 index 11c52a388b..d09bb22d76 100644 --- 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 index 34379115a6..d917b5f4df 100644 --- 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 index 0bd215560c..531f14b509 100644 --- 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 index d58eeca47f..0310b71fa4 100644 --- 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 index 54455b2429..cfb1c5b173 100644 --- 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 index dc906a72ab..95463c0c87 100644 --- 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());