Fixed unit tests (frees), bug fixes for MolfileV3000ReadCollections, get_periodic_table_number and CreateInpAtom

Author: cm-beilstein

CMakeLists.txt

@@ -6,11 +6,14 @@ set(CMAKE_C_STANDARD 99)
 set(CMAKE_CXX_STANDARD 11)
 set(CMAKE_POSITION_INDEPENDENT_CODE ON)
 
+set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fsanitize=address")
+set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address")
+
 include(FetchContent)
 FetchContent_Declare(
     googletest
     GIT_REPOSITORY https://github.com/google/googletest.git
-    GIT_TAG        v1.17.0      
+    GIT_TAG        v1.17.0
 )
 set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
 FetchContent_MakeAvailable(googletest)

INCHI-1-SRC/INCHI_BASE/src/mol2atom.c

@@ -651,7 +651,8 @@ int MolfileV3000ReadCollections(MOL_FMT_CTAB *ctab,
 {
     char field[MOL_FMT_V3000_MAXFIELDLEN];
     const int max_field_len = sizeof(field);
-    int nread, len, n_coll;
+    int nread, len;
+    int n_coll = 0;
     int failed = 0;
     int nc;
     char *p = NULL, *line = NULL;
@@ -766,14 +767,17 @@ int MolfileV3000ReadCollections(MOL_FMT_CTAB *ctab,
                             if (stereo_kind == MOL_FMT_V3000_STEABS)
                             {
                                 ctab->v3000->n_steabs++;
+                                ctab->v3000->n_collections++;
                             }
                             else if (stereo_kind == MOL_FMT_V3000_STEREL)
                             {
                                 ctab->v3000->n_sterel++;
+                                ctab->v3000->n_collections++;
                             }
                             else if (stereo_kind == MOL_FMT_V3000_STERAC)
                             {
                                 ctab->v3000->n_sterac++;
+                                ctab->v3000->n_collections++;
                             }
                         }
                     }