Build with CMake

.devcontainer.json

@@ -47,5 +47,5 @@
             ]
         }
     },
-    "postCreateCommand": "cd INCHI-1-TEST && ./install.sh"
+    "postCreateCommand": "cd INCHI-1-TEST && ./install_build_dependencies.sh && ./install_test_dependencies.sh"
 }

.dockerignore

@@ -1,5 +1,5 @@
 INCHI-1-TEST/tests/test_library/config/
 INCHI-1-TEST/tests/test_library/data/
-INCHI-1-TEST/libs/
-INCHI-1-TEST/exes/
-**/__pycache__/
+**/__pycache__/
+CMake_build/
+INCHI-1-SRC/INCHI_API/libinchi/src/build/

.github/actions/invariance_tests/action.yml

@@ -9,16 +9,6 @@ inputs:
 runs:
   using: "composite"
   steps:
-    - name: Show gcc version
-      run: |
-        gcc --version
-      shell: bash
-
-    - name: Show ldd version
-      run: |
-        ldd --version || true
-      shell: bash
-
     - name: Run invariance tests
       run: run-tests --test-config=INCHI-1-TEST/tests/test_library/config/config.invariance.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
       shell: bash

.github/actions/regression_tests/action.yml

@@ -9,16 +9,6 @@ inputs:
 runs:
   using: "composite"
   steps:
-    - name: Show gcc version
-      run: |
-        gcc --version
-      shell: bash
-
-    - name: Show ldd version
-      run: |
-        ldd --version || true
-      shell: bash
-
     - name: Run regression tests
       run: run-tests --test-config=INCHI-1-TEST/tests/test_library/config/config.regression.py --data-config=INCHI-1-TEST/tests/test_library/config/config.ci.py
       shell: bash

.github/workflows/ci.yml

@@ -16,30 +16,33 @@ jobs:
       - uses: actions/checkout@v4
 
       - name: Install test dependencies
-        run: cd INCHI-1-TEST && ./install.sh
+        run: cd INCHI-1-TEST && ./install_test_dependencies.sh
 
-      - uses: ./.github/actions/compile_inchi_exe
-        id: compile_exe
+      - name: Install build dependencies
+        run: cd INCHI-1-TEST && ./install_build_dependencies.sh
+
+      - id: build_exe
+        run: ./INCHI-1-TEST/build_with_cmake.sh exe
 
       - name: Run executable tests
-        if: ${{ !cancelled() && steps.compile_exe.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_exe.outcome == 'success' }}
         run: pytest INCHI-1-TEST/tests/test_executable
 
-      - uses: ./.github/actions/compile_inchi_lib
-        id: compile_lib
+      - id: build_lib
+        run: ./INCHI-1-TEST/build_with_cmake.sh lib
 
       - name: Run multithreading test
-        if: ${{ !cancelled() && steps.compile_lib.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_lib.outcome == 'success' }}
         run: python INCHI-1-TEST/tests/test_library/test_multithreading.py
         timeout-minutes: 1
 
       - uses: ./.github/actions/regression_tests
-        if: ${{ !cancelled() && steps.compile_lib.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_lib.outcome == 'success' }}
         with:
           artifact-name: regression-test-results_glibc_gcc
 
       - uses: ./.github/actions/invariance_tests
-        if: ${{ !cancelled() && steps.compile_lib.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_lib.outcome == 'success' }}
         with:
           artifact-name: invariance-test-results_glibc_gcc
 
@@ -51,7 +54,7 @@ jobs:
     steps:
       - name: Install build and test environment
         run: |
-          apk add bash git musl-dev gcc g++ make python3 py-pip
+          apk add bash git musl-dev gcc g++ make python3 py-pip cmake
 
       # We need to install git before checking out the repository.
       # Otherwise, the repository will be downloaded using the GitHub REST API instead of git.
@@ -74,23 +77,23 @@ jobs:
           python -m pip install --upgrade pip
           python -m pip install -e INCHI-1-TEST
 
-      - uses: ./.github/actions/compile_inchi_exe
-        id: compile_exe
+      - id: build_exe
+        run: ./INCHI-1-TEST/build_with_cmake.sh exe
 
       - name: Run executable tests
-        if: ${{ !cancelled() && steps.compile_exe.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_exe.outcome == 'success' }}
         run: pytest INCHI-1-TEST/tests/test_executable
 
-      - uses: ./.github/actions/compile_inchi_lib
-        id: compile_lib
+      - id: build_lib
+        run: ./INCHI-1-TEST/build_with_cmake.sh lib
 
       - name: Run multithreading test
-        if: ${{ !cancelled() && steps.compile_lib.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_lib.outcome == 'success' }}
         run: python INCHI-1-TEST/tests/test_library/test_multithreading.py
         timeout-minutes: 1
 
       - uses: ./.github/actions/regression_tests
-        if: ${{ !cancelled() && steps.compile_lib.outcome == 'success' }}
+        if: ${{ !cancelled() && steps.build_lib.outcome == 'success' }}
         with:
           artifact-name: regression-test-results_musl_gcc
 

.gitignore

@@ -1,5 +1,3 @@
-INCHI-1-TEST/exes
-INCHI-1-TEST/libs
 INCHI-1-TEST/tests/test_library/data/**/*.html
 INCHI-1-TEST/tests/test_library/data/**/*.log
 INCHI-1-TEST/tests/test_library/data/pubchem/**
@@ -16,3 +14,5 @@ __pycache__
 *.egg-info/
 # Ignore core dump files
 core.*[0-9]
+CMake_build/
+INCHI-1-SRC/INCHI_API/libinchi/src/build/

INCHI-1-SRC/INCHI_API/demos/inchi_main/src/CMakeLists.txt

@@ -0,0 +1,98 @@
+cmake_minimum_required(VERSION 3.21 FATAL_ERROR)
+
+project(InChIMain_API VERSION 1.7)
+
+add_library(inchimain_compiler_flags INTERFACE)
+target_compile_features(inchimain_compiler_flags INTERFACE c_std_11)
+
+set(gcc_like_cxx "$<COMPILE_LANG_AND_ID:C,ARMClang,AppleClang,Clang,GNU,LCC>")
+set(msvc_cxx "$<COMPILE_LANG_AND_ID:C,MSVC>")
+target_compile_options(inchimain_compiler_flags INTERFACE
+	"$<${gcc_like_cxx}:$<BUILD_INTERFACE:-g;-O1;-c;-fno-strict-aliasing;-Wno-all>>"
+	"$<${msvc_cxx}:$<BUILD_INTERFACE:-W3;-MT;-O2>>"
+)
+
+set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/lib/static")
+set(CMAKE_LIBRARY_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/lib")
+set(CMAKE_RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/bin")
+
+set(P_BASE "${CMAKE_CURRENT_SOURCE_DIR}/../../../../INCHI_BASE/src")
+set(P_LIBINCHI "${CMAKE_CURRENT_SOURCE_DIR}/../../../libinchi/src")
+set(P_LIBINCHI_BUILD "${CMAKE_CURRENT_SOURCE_DIR}/../../../libinchi/src/build")
+set(P_CURRENT "${CMAKE_CURRENT_SOURCE_DIR}")
+set(P_VC "${CMAKE_CURRENT_SOURCE_DIR}/../vc14")
+
+include_directories(${P_CURRENT})
+
+add_subdirectory(${P_LIBINCHI} ${P_LIBINCHI_BUILD})
+
+add_executable(inchi_main)
+
+target_sources(inchi_main PRIVATE
+	aux2atom.h
+	e_0dstereo.c
+	e_0dstereo.h
+	e_comdef.h
+	e_ctl_data.h
+	e_ichi_io.c
+	e_ichi_io.h
+	e_ichi_parms.c
+	e_ichicomp.h
+	e_ichierr.h
+	e_ichimain.c
+	e_ichimain_a.c
+	e_ichisize.h
+	e_ichitime.h
+	e_inchi_atom.c
+	e_inchi_atom.h
+	e_inpdef.h
+	e_main.h
+	e_mode.h
+	e_mol_frmt.h
+	e_mol2atom.c
+	e_readinch.c
+	e_readmol.c
+	e_readmol.h
+	e_readstru.c
+	e_readstru.h
+	e_util.c
+	e_util.h
+	${P_BASE}/bcf_s.h
+	${P_BASE}/bcf_s.c
+	${P_BASE}/logging.h
+	${P_VC}/resource.h
+)
+
+target_link_libraries(inchi_main PUBLIC libinchi)
+
+set(CMAKE_DEBUG_POSTFIX d)
+set_target_properties(inchi_main PROPERTIES DEBUG_POSTFIX ${CMAKE_DEBUG_POSTFIX})
+
+target_link_libraries(inchi_main PUBLIC inchimain_compiler_flags)
+
+find_library(MATH_LIBRARY m)
+if(MATH_LIBRARY)
+    target_link_libraries(inchi_main PUBLIC ${MATH_LIBRARY})
+endif()
+
+target_compile_definitions(inchi_main PRIVATE
+	BUILD_LINK_AS_DLL
+	TARGET_EXE_USING_API
+)
+
+target_include_directories(inchi_main PUBLIC "${PROJECT_BINARY_DIR}")
+
+string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DEBUG}")
+string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG}")
+
+if(WIN32)
+	add_custom_command(TARGET inchi_main POST_BUILD
+		COMMAND ${CMAKE_COMMAND} -E copy -t $<TARGET_FILE_DIR:inchi_main> $<TARGET_RUNTIME_DLLS:inchi_main>
+		COMMAND_EXPAND_LISTS
+	)
+else()
+	add_custom_command(TARGET inchi_main POST_BUILD
+		COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:libinchi> $<TARGET_FILE_DIR:inchi_main>
+		COMMAND_EXPAND_LISTS
+	)
+endif()

INCHI-1-SRC/INCHI_API/demos/mol2inchi/src/CMakeLists.txt

@@ -0,0 +1,74 @@
+cmake_minimum_required(VERSION 3.21 FATAL_ERROR)
+
+project(Mol2InChI_API VERSION 1.7)
+
+add_library(mol2inchi_compiler_flags INTERFACE)
+target_compile_features(mol2inchi_compiler_flags INTERFACE c_std_11)
+
+set(gcc_like_cxx "$<COMPILE_LANG_AND_ID:C,ARMClang,AppleClang,Clang,GNU,LCC>")
+set(msvc_cxx "$<COMPILE_LANG_AND_ID:C,MSVC>")
+target_compile_options(mol2inchi_compiler_flags INTERFACE
+	"$<${gcc_like_cxx}:$<BUILD_INTERFACE:-g;-O1;-c;-fno-strict-aliasing;-Wno-all>>"
+	"$<${msvc_cxx}:$<BUILD_INTERFACE:-W3;-MT;-O2>>"
+)
+
+set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/lib/static")
+set(CMAKE_LIBRARY_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/lib")
+set(CMAKE_RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}/bin")
+
+set(P_BASE "${CMAKE_CURRENT_SOURCE_DIR}/../../../../INCHI_BASE/src")
+set(P_LIBINCHI "${CMAKE_CURRENT_SOURCE_DIR}/../../../libinchi/src")
+set(P_LIBINCHI_BUILD "${CMAKE_CURRENT_SOURCE_DIR}/../../../libinchi/src/build")
+set(P_CURRENT "${CMAKE_CURRENT_SOURCE_DIR}")
+set(P_VC "${CMAKE_CURRENT_SOURCE_DIR}/../vc14")
+
+include_directories(${P_CURRENT})
+
+add_subdirectory(${P_LIBINCHI} ${P_LIBINCHI_BUILD})
+
+add_executable(mol2inchi)
+
+target_sources(mol2inchi PRIVATE
+	mol2inchi.c
+	mol2inchi.h
+	moreutil.c
+	moreutil.h
+	${P_BASE}/bcf_s.h
+	${P_BASE}/bcf_s.c
+	${P_BASE}/logging.h
+	${P_VC}/resource.h
+)
+
+target_link_libraries(mol2inchi PUBLIC libinchi)
+
+set(CMAKE_DEBUG_POSTFIX d)
+set_target_properties(mol2inchi PROPERTIES DEBUG_POSTFIX ${CMAKE_DEBUG_POSTFIX})
+
+target_link_libraries(mol2inchi PUBLIC mol2inchi_compiler_flags)
+
+find_library(MATH_LIBRARY m)
+if(MATH_LIBRARY)
+    target_link_libraries(mol2inchi PUBLIC ${MATH_LIBRARY})
+endif()
+
+target_compile_definitions(mol2inchi PRIVATE
+	BUILD_LINK_AS_DLL
+	TARGET_EXE_USING_API
+)
+
+target_include_directories(mol2inchi PUBLIC "${PROJECT_BINARY_DIR}")
+
+string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DEBUG}")
+string(REGEX REPLACE "/RTC(su|[1su])" "" CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG}")
+
+if(WIN32)
+	add_custom_command(TARGET mol2inchi POST_BUILD
+		COMMAND ${CMAKE_COMMAND} -E copy -t $<TARGET_FILE_DIR:mol2inchi> $<TARGET_RUNTIME_DLLS:mol2inchi>
+		COMMAND_EXPAND_LISTS
+	)
+else()
+	add_custom_command(TARGET mol2inchi POST_BUILD
+		COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:libinchi> $<TARGET_FILE_DIR:mol2inchi>
+		COMMAND_EXPAND_LISTS
+	)
+endif()