Retrieve InChIs via FindCompound in C++

modules/conop/src/compound_lib.cc

@@ -366,6 +366,12 @@ CompoundLibPtr CompoundLib::Load(const String& database, bool readonly)
                             static_cast<int>(aq.length()),
                             &stmt, NULL);
   lib->name_available_ = retval==SQLITE_OK;
+  // check if InChIs are available
+  aq="SELECT inchi_code FROM chem_compounds LIMIT 1";
+  retval=sqlite3_prepare_v2(lib->conn_, aq.c_str(),
+                            static_cast<int>(aq.length()),
+                            &stmt, NULL);
+  lib->inchi_available_ = retval==SQLITE_OK;
 
   lib->creation_date_ = lib->GetCreationDate();
   lib->ost_version_used_ = lib->GetOSTVersionUsed();
@@ -432,12 +438,18 @@ CompoundPtr CompoundLib::FindCompound(const String& id,
     return i->second;
   }
   String query="SELECT id, tlc, olc, chem_class, dialect, formula";
+  int col_offset = 0;
   if(chem_type_available_) {
     query+=", chem_type";
+    col_offset+=1;
     if(name_available_) {
       query+=", name";
+      col_offset+=1;
     }
   }
+  if(inchi_available_) {
+    query+=", inchi_code, inchi_key";
+  }
 
   query+=" FROM chem_compounds"
          " WHERE tlc='"+id+"' AND dialect='"+String(1, char(dialect))+"'";
@@ -469,6 +481,16 @@ CompoundPtr CompoundLib::FindCompound(const String& id,
           compound->SetName(name);
         }
       }
+      if (inchi_available_) {
+        const char* inchi_code=reinterpret_cast<const char*>(sqlite3_column_text(stmt, 6+col_offset));
+        if (inchi_code) {
+          compound->SetInchi(inchi_code);
+        }
+        const char* inchi_key=reinterpret_cast<const char*>(sqlite3_column_text(stmt, 6+col_offset+1));
+        if (inchi_key) {
+          compound->SetInchiKey(inchi_key);
+        }
+      }
       // Load atoms and bonds      
       this->LoadAtomsFromDB(compound, pk);
       this->LoadBondsFromDB(compound, pk);
@@ -492,6 +514,7 @@ CompoundLib::CompoundLib():
   conn_(NULL),
   chem_type_available_(false),
   name_available_(),
+  inchi_available_(),
   creation_date_(),
   ost_version_used_()
 {

modules/conop/src/compound_lib.hh

@@ -57,8 +57,9 @@ private:
 private:
   mutable CompoundMap       compound_cache_;
   sqlite3*                  conn_;
-  bool                      chem_type_available_; // weather pdbx_type is available in db
-  bool                      name_available_; // weather name is available in db
+  bool                      chem_type_available_; // wether pdbx_type is available in db
+  bool                      name_available_; // wether name is available in db
+  bool                      inchi_available_; //whether inchi is available in db
   Date                      creation_date_;
   String                    ost_version_used_;
 };