Created first unit test

Author: cm-beilstein

INCHI-1-TEST/tests/test_unit/test_atropisomers.cpp

@@ -0,0 +1,53 @@
+#include <gtest/gtest.h>
+#include <fstream>
+
+extern "C"
+{
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/inchi_api.h"
+#include "../../../INCHI-1-SRC/INCHI_BASE/src/mode.h"
+}
+
+TEST(test_atropisomers, test_Atropisomers_molfile_v2)
+{
+    const char *molblock =
+        "test_mol_2																  \n"
+        "  Ketcher  1302610202D 1   1.00000     0.00000     0                     \n"
+        "                                                                         \n"
+        " 13 12  0  0  0  0  0  0  0  0999 V2000                                  \n"
+        "    2.9420   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    3.8080   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    4.6740   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.5401   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.4061   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    7.2721   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    8.1381   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.4061   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.5401   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.5401   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    5.5401   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.4061   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "    6.4061   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0    \n"
+        "  1  2  1  0     0  0                                                    \n"
+        "  2  3  1  0     0  0                                                    \n"
+        "  3  4  1  0     0  0                                                    \n"
+        "  4  5  1  0     0  0                                                    \n"
+        "  5  6  1  0     0  0                                                    \n"
+        "  6  7  1  0     0  0                                                    \n"
+        "  5  8  1  0     0  0                                                    \n"
+        "  4  9  1  0     0  0                                                    \n"
+        "  8 10  1  0     0  0                                                    \n"
+        " 10 11  1  0     0  0                                                    \n"
+        "  9 12  1  0     0  0                                                    \n"
+        " 12 13  1  0     0  0                                                    \n"
+        "M  END                                                                   \n";
+
+    char options[] = "-EnhancedStereochemistry";
+    inchi_Output output;
+    inchi_Output *poutput = &output;
+    const char expected_inchi[] = "InChI=1B/C13H28/c1-5-9-12(8-4)13(10-6-2)11-7-3/h12-13H,5-11H2,1-4H3";
+
+    EXPECT_EQ(MakeINCHIFromMolfileText(molblock, options, poutput), 1);
+    EXPECT_STREQ(poutput->szInChI, expected_inchi);
+
+    FreeINCHI(poutput);
+}