1221 An empty structure is returned given incorrect InChi string (#1228)

api/c/tests/unit/tests/inchi.cpp

@@ -50,13 +50,33 @@ TEST_F(IndigoApiInchiTest, test_inchi)
 
 TEST_F(IndigoApiInchiTest, basic)
 {
-    const char* inchi = "InChI=1S/C10H20N2O2/c11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13/h5-10,13-14H,1-4,11-12H2";
-    const auto m = indigoInchiLoadMolecule(inchi);
-    ASSERT_EQ(strcmp(indigoCanonicalSmiles(m), "NC1CC2CC(N)C(O)CC2CC1O"), 0);
-    const char* res_inchi = indigoInchiGetInchi(m);
-    ASSERT_EQ(strcmp(res_inchi, inchi), 0);
-    const char* empty_inchi = "InChI=1S//";
-    const auto empty = indigoInchiLoadMolecule(empty_inchi);
-    const char* res_empty = indigoInchiGetInchi(empty);
-    ASSERT_EQ(strcmp(res_empty, empty_inchi), 0);
+    try
+    {
+        const char* inchi = "InChI=1S/C10H20N2O2/c11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13/h5-10,13-14H,1-4,11-12H2";
+        const auto m = indigoInchiLoadMolecule(inchi);
+        ASSERT_EQ(strcmp(indigoCanonicalSmiles(m), "NC1CC2CC(N)C(O)CC2CC1O"), 0);
+        const char* res_inchi = indigoInchiGetInchi(m);
+        ASSERT_EQ(strcmp(res_inchi, inchi), 0);
+        const char* empty_inchi = "InChI=1S//";
+        const auto empty = indigoInchiLoadMolecule(empty_inchi);
+        EXPECT_ANY_THROW(indigoInchiGetInchi(empty));
+    }
+    catch (const std::exception& e)
+    {
+        ASSERT_STREQ("inchi-wrapper: Indigo-InChI: no structural data has been provided: . Code: -1.", e.what());
+    }
 }
+
+TEST_F(IndigoApiInchiTest, incorrect_symbols)
+{
+    try
+    {
+        const char* inchi = "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8$h8H,2-7H2,1H3";
+        const auto m = indigoInchiLoadMolecule(inchi);
+        EXPECT_ANY_THROW(indigoInchiGetInchi(m));
+    }
+    catch (const std::exception& e)
+    {
+        ASSERT_STREQ("inchi-wrapper: Indigo-InChI: no structural data has been provided: (null). Code: -1.", e.what());
+    }
+}

api/http/env/Scripts/activate

@@ -0,0 +1,69 @@
+# This file must be used with "source bin/activate" *from bash*
+# you cannot run it directly
+
+deactivate () {
+    # reset old environment variables
+    if [ -n "${_OLD_VIRTUAL_PATH:-}" ] ; then
+        PATH="${_OLD_VIRTUAL_PATH:-}"
+        export PATH
+        unset _OLD_VIRTUAL_PATH
+    fi
+    if [ -n "${_OLD_VIRTUAL_PYTHONHOME:-}" ] ; then
+        PYTHONHOME="${_OLD_VIRTUAL_PYTHONHOME:-}"
+        export PYTHONHOME
+        unset _OLD_VIRTUAL_PYTHONHOME
+    fi
+
+    # This should detect bash and zsh, which have a hash command that must
+    # be called to get it to forget past commands.  Without forgetting
+    # past commands the $PATH changes we made may not be respected
+    if [ -n "${BASH:-}" -o -n "${ZSH_VERSION:-}" ] ; then
+        hash -r 2> /dev/null
+    fi
+
+    if [ -n "${_OLD_VIRTUAL_PS1:-}" ] ; then
+        PS1="${_OLD_VIRTUAL_PS1:-}"
+        export PS1
+        unset _OLD_VIRTUAL_PS1
+    fi
+
+    unset VIRTUAL_ENV
+    unset VIRTUAL_ENV_PROMPT
+    if [ ! "${1:-}" = "nondestructive" ] ; then
+    # Self destruct!
+        unset -f deactivate
+    fi
+}
+
+# unset irrelevant variables
+deactivate nondestructive
+
+VIRTUAL_ENV="E:\projects\indigo\api\http\env"
+export VIRTUAL_ENV
+
+_OLD_VIRTUAL_PATH="$PATH"
+PATH="$VIRTUAL_ENV/Scripts:$PATH"
+export PATH
+
+# unset PYTHONHOME if set
+# this will fail if PYTHONHOME is set to the empty string (which is bad anyway)
+# could use `if (set -u; : $PYTHONHOME) ;` in bash
+if [ -n "${PYTHONHOME:-}" ] ; then
+    _OLD_VIRTUAL_PYTHONHOME="${PYTHONHOME:-}"
+    unset PYTHONHOME
+fi
+
+if [ -z "${VIRTUAL_ENV_DISABLE_PROMPT:-}" ] ; then
+    _OLD_VIRTUAL_PS1="${PS1:-}"
+    PS1="(env) ${PS1:-}"
+    export PS1
+    VIRTUAL_ENV_PROMPT="(env) "
+    export VIRTUAL_ENV_PROMPT
+fi
+
+# This should detect bash and zsh, which have a hash command that must
+# be called to get it to forget past commands.  Without forgetting
+# past commands the $PATH changes we made may not be respected
+if [ -n "${BASH:-}" -o -n "${ZSH_VERSION:-}" ] ; then
+    hash -r 2> /dev/null
+fi

api/http/env/Scripts/activate.bat

@@ -0,0 +1,34 @@
+@echo off
+
+rem This file is UTF-8 encoded, so we need to update the current code page while executing it
+for /f "tokens=2 delims=:." %%a in ('"%SystemRoot%\System32\chcp.com"') do (
+    set _OLD_CODEPAGE=%%a
+)
+if defined _OLD_CODEPAGE (
+    "%SystemRoot%\System32\chcp.com" 65001 > nul
+)
+
+set VIRTUAL_ENV=E:\projects\indigo\api\http\env
+
+if not defined PROMPT set PROMPT=$P$G
+
+if defined _OLD_VIRTUAL_PROMPT set PROMPT=%_OLD_VIRTUAL_PROMPT%
+if defined _OLD_VIRTUAL_PYTHONHOME set PYTHONHOME=%_OLD_VIRTUAL_PYTHONHOME%
+
+set _OLD_VIRTUAL_PROMPT=%PROMPT%
+set PROMPT=(env) %PROMPT%
+
+if defined PYTHONHOME set _OLD_VIRTUAL_PYTHONHOME=%PYTHONHOME%
+set PYTHONHOME=
+
+if defined _OLD_VIRTUAL_PATH set PATH=%_OLD_VIRTUAL_PATH%
+if not defined _OLD_VIRTUAL_PATH set _OLD_VIRTUAL_PATH=%PATH%
+
+set PATH=%VIRTUAL_ENV%\Scripts;%PATH%
+set VIRTUAL_ENV_PROMPT=(env) 
+
+:END
+if defined _OLD_CODEPAGE (
+    "%SystemRoot%\System32\chcp.com" %_OLD_CODEPAGE% > nul
+    set _OLD_CODEPAGE=
+)

api/http/env/Scripts/deactivate.bat

@@ -0,0 +1,22 @@
+@echo off
+
+if defined _OLD_VIRTUAL_PROMPT (
+    set "PROMPT=%_OLD_VIRTUAL_PROMPT%"
+)
+set _OLD_VIRTUAL_PROMPT=
+
+if defined _OLD_VIRTUAL_PYTHONHOME (
+    set "PYTHONHOME=%_OLD_VIRTUAL_PYTHONHOME%"
+    set _OLD_VIRTUAL_PYTHONHOME=
+)
+
+if defined _OLD_VIRTUAL_PATH (
+    set "PATH=%_OLD_VIRTUAL_PATH%"
+)
+
+set _OLD_VIRTUAL_PATH=
+
+set VIRTUAL_ENV=
+set VIRTUAL_ENV_PROMPT=
+
+:END

api/http/env/pyvenv.cfg

@@ -0,0 +1,5 @@
+home = C:\Python311
+include-system-site-packages = false
+version = 3.11.4
+executable = C:\Python311\python.exe
+command = C:\Python311\python.exe -m venv E:\projects\indigo\api\http\env

core/indigo-core/molecule/src/inchi_wrapper.cpp

@@ -172,7 +172,13 @@ void InchiWrapper::loadMoleculeFromInchi(const char* inchi_string, Molecule& mol
     if (inchi_output.szLog)
         log.readString(inchi_output.szLog, true);
 
-    if (retcode != inchi_Ret_OKAY && retcode != inchi_Ret_WARNING && retcode != inchi_Ret_EOF) // empty structure is acceptable
+    if (retcode == inchi_Ret_EOF) /* no structural data has been provided */
+        throw Error("Indigo-InChI: no structural data has been provided: %s. Code: %d.", inchi_output.szMessage, retcode);
+
+    if (retcode == inchi_Ret_BUSY) /* Previuos call to InChI has not returned yet */
+        throw Error("Indigo-InChI: Previuos call to InChI has not returned yet: %s. Code: %d.", inchi_output.szMessage, retcode);
+
+    if (retcode != inchi_Ret_OKAY && retcode != inchi_Ret_WARNING)
         throw Error("Indigo-InChI: InChI loading failed: %s. Code: %d.", inchi_output.szMessage, retcode);
 
     // Check stereo options