#2893 Reaction data support in KET-format (#3104)

Author: even1024

api/c/indigo/src/indigo.cpp

@@ -131,6 +131,7 @@ void Indigo::init()
     molfile_saving_add_stereo_desc = false;
 
     json_saving_add_stereo_desc = false;
+    json_saving_add_reaction_data = false;
     json_saving_pretty = false;
     json_use_native_precision = false;
 
@@ -213,6 +214,7 @@ void Indigo::initMoleculeJsonSaver(MoleculeJsonSaver& saver)
 void Indigo::initReactionJsonSaver(ReactionJsonSaver& saver) const
 {
     saver.add_stereo_desc = json_saving_add_stereo_desc;
+    saver.add_reaction_data = json_saving_add_reaction_data;
     saver.pretty_json = json_saving_pretty;
     saver.ket_version = ket_saving_version;
     saver.layout_options = layout_options;
@@ -222,6 +224,7 @@ void Indigo::initReactionJsonSaver(ReactionJsonSaver& saver) const
 void Indigo::initReactionJsonSaver(PathwayReactionJsonSaver& saver)
 {
     saver.add_stereo_desc = json_saving_add_stereo_desc;
+    saver.add_reaction_data = json_saving_add_reaction_data;
     saver.pretty_json = json_saving_pretty;
     saver.use_native_precision = json_use_native_precision;
 }

api/c/indigo/src/indigo_internal.h

@@ -334,6 +334,7 @@ class DLLEXPORT Indigo
     bool molfile_saving_add_implicit_h;
     bool molfile_saving_add_mrv_sma;
     bool json_saving_add_stereo_desc;
+    bool json_saving_add_reaction_data;
     bool json_saving_pretty;
     bool json_use_native_precision;
     bool smiles_saving_write_name;

api/c/indigo/src/indigo_options.cpp

@@ -349,6 +349,7 @@ void IndigoOptionHandlerSetter::setBasicOptionHandlers(const qword id)
     mgr->setOptionHandlerBool("molfile-saving-skip-date", SETTER_GETTER_BOOL_OPTION(indigo.molfile_saving_skip_date));
     mgr->setOptionHandlerBool("molfile-saving-add-stereo-desc", SETTER_GETTER_BOOL_OPTION(indigo.molfile_saving_add_stereo_desc));
     mgr->setOptionHandlerBool("json-saving-add-stereo-desc", SETTER_GETTER_BOOL_OPTION(indigo.json_saving_add_stereo_desc));
+    mgr->setOptionHandlerBool("json-saving-add-reaction-data", SETTER_GETTER_BOOL_OPTION(indigo.json_saving_add_reaction_data));
     mgr->setOptionHandlerBool("json-saving-pretty", SETTER_GETTER_BOOL_OPTION(indigo.json_saving_pretty));
     mgr->setOptionHandlerBool("json-use-native-precision", SETTER_GETTER_BOOL_OPTION(indigo.json_use_native_precision));
     mgr->setOptionHandlerBool("molfile-saving-add-implicit-h", SETTER_GETTER_BOOL_OPTION(indigo.molfile_saving_add_implicit_h));

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

@@ -22,3 +22,8 @@ monomer_transform.ket mol loadQueryMolecule: SUCCEED
 2707_subst_count.ket mol: SUCCEED
 3069-reaction.ket:SUCCEED
 multi_merge4.ket:SUCCEED
+mixed_reaction.ket:SUCCEED
+multi1.ket:SUCCEED
+multi_reaction.ket:SUCCEED
+special_condition.ket:SUCCEED
+two_pathways.ket:SUCCEED

api/tests/integration/tests/formats/ket_to_ket.py

@@ -119,3 +119,32 @@ def check_res(filename, format, ket_ref, ket):
     else:
         print(filename + ".ket:FAILED")
         print(diff)
+
+# reaction data
+files = [
+    "mixed_reaction",
+    "two_pathways",
+    "multi_reaction",
+    "multi1",
+    "special_condition",
+]
+
+indigo.setOption("json-saving-add-reaction-data", True)
+
+files.sort()
+for filename in files:
+    rea = indigo.loadReactionFromFile(
+        os.path.join(root_rea, filename + ".ket")
+    )
+
+    # with open(os.path.join(ref_path, filename) + ".ket", "w") as file:
+    #     file.write(rea.json())
+    with open(os.path.join(ref_path, filename) + ".ket", "r") as file:
+        ket_ref = file.read()
+    ket = rea.json()
+    diff = find_diff(ket_ref, ket)
+    if not diff:
+        print(filename + ".ket:SUCCEED")
+    else:
+        print(filename + ".ket:FAILED")
+        print(diff)