conan build 97% success

CMakeLists.txt

@@ -20,7 +20,7 @@ set(CMAKE_MODULE_PATH
 add_library(rdkit_base INTERFACE)
 
 option(RDK_BUILD_SWIG_WRAPPERS "build the SWIG wrappers" OFF )
-option(RDK_BUILD_PYTHON_WRAPPERS "build the standard python wrappers" ON )
+option(RDK_BUILD_PYTHON_WRAPPERS "build the standard python wrappers" OFF)
 option(RDK_BUILD_COMPRESSED_SUPPLIERS "build in support for compressed MolSuppliers" OFF )
 option(RDK_BUILD_INCHI_SUPPORT "build the rdkit inchi wrapper" OFF )
 option(RDK_BUILD_AVALON_SUPPORT "install support for the avalon toolkit. Use the variable AVALONTOOLS_DIR to set the location of the source." OFF )
@@ -31,26 +31,26 @@ option(RDK_PGSQL_BFP_GIST_SORTSUPPORT "enable the sortsupport method in the Post
 option(RDK_PGSQL_MOL_GIST_SORTSUPPORT "enable the sortsupport method in the PostgreSQL mol gist index" ON )
 option(RDK_PGSQL_QMOL_GIST_SORTSUPPORT "enable the sortsupport method in the PostgreSQL qmol gist index" ON )
 option(RDK_BUILD_CONTRIB "build the Contrib directory" OFF )
-option(RDK_INSTALL_INTREE "install the rdkit in the source tree (former behavior)" ON )
+option(RDK_INSTALL_INTREE "install the rdkit in the source tree (former behavior)" OFF)
 option(RDK_INSTALL_DLLS_MSVC "install the rdkit DLLs when using MSVC" OFF)
-option(RDK_INSTALL_STATIC_LIBS "install the rdkit static libraries" ON )
+option(RDK_INSTALL_STATIC_LIBS "install the rdkit static libraries" OFF )
 option(RDK_INSTALL_PYTHON_TESTS "install the rdkit Python tests with the wrappers" OFF )
 option(RDK_BUILD_THREADSAFE_SSS "enable thread-safe substructure searching" ON )
 option(RDK_BUILD_SLN_SUPPORT "include support for the SLN format" ON )
-option(RDK_TEST_MULTITHREADED "run some tests of multithreading" ON )
+option(RDK_TEST_MULTITHREADED "run some tests of multithreading" OFF )
 option(RDK_BUILD_SWIG_JAVA_WRAPPER "build the SWIG JAVA wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" ON )
 option(RDK_BUILD_SWIG_CSHARP_WRAPPER "build the experimental SWIG C# wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" OFF )
 option(RDK_SWIG_STATIC "statically link rdkit libraries into the SWIG wrappers" ON )
-option(RDK_TEST_MMFF_COMPLIANCE "run MMFF compliance tests (requires tar/gzip)" ON )
-option(RDK_BUILD_CPP_TESTS "build the c++ tests (disabing can speed up builds" ON)
+option(RDK_TEST_MMFF_COMPLIANCE "run MMFF compliance tests (requires tar/gzip)" OFF )
+option(RDK_BUILD_CPP_TESTS "build the c++ tests (disabing can speed up builds" OFF)
 option(RDK_USE_FLEXBISON "use flex/bison, if available, to build the SMILES/SMARTS/SLN parsers" OFF)
 option(RDK_TEST_COVERAGE "Use G(L)COV to compute test coverage" OFF)
-option(RDK_USE_BOOST_SERIALIZATION "Use the boost serialization library if available" ON)
+option(RDK_USE_BOOST_SERIALIZATION "Use the boost serialization library if available" OFF)
 option(RDK_USE_BOOST_STACKTRACE "use boost::stacktrace to do more verbose invariant output (linux only)" ON)
 option(RDK_BUILD_TEST_GZIP "Build the gzip'd stream test" OFF)
 option(RDK_OPTIMIZE_POPCNT "Use SSE4.2 popcount instruction while compiling." ON)
 option(RDK_USE_STRICT_ROTOR_DEFINITION "Use the most strict rotatable bond definition" ON)
-option(RDK_BUILD_DESCRIPTORS3D "Build the 3D descriptors calculators, requires Eigen3 to be installed" ON)
+option(RDK_BUILD_DESCRIPTORS3D "Build the 3D descriptors calculators, requires Eigen3 to be installed" OFF)
 option(RDK_BUILD_FREESASA_SUPPORT "build the rdkit freesasa wrapper" OFF )
 option(RDK_BUILD_COORDGEN_SUPPORT "build the rdkit coordgen wrapper" ON )
 option(RDK_BUILD_MAEPARSER_SUPPORT "build the rdkit MAE parser wrapper" ON )
@@ -70,7 +70,9 @@ option(RDK_BUILD_MINIMAL_LIB_RXN "build support for reactions into MinimalLib" O
 option(RDK_BUILD_MINIMAL_LIB_SUBSTRUCTLIBRARY "build support for SubstructLibrary into MinimalLib" ON )
 option(RDK_BUILD_MINIMAL_LIB_MCS "build support for MCS into MinimalLib" OFF )
 
-set(RDK_BOOST_VERSION "1.58.0")
+set(RDK_BOOST_VERSION "1.83.0")
+
+include_directories(/usr/include/freetype2)
 
 if(NOT MSVC)
   if(RDK_OPTIMIZE_POPCNT)
@@ -160,7 +162,7 @@ if(RDK_INSTALL_INTREE)
 else(RDK_INSTALL_INTREE)
   set(RDKit_BinDir "bin")
   set(RDKit_LibDir "lib${LIB_SUFFIX}")
-  set(RDKit_HdrDir "include/rdkit")
+  set(RDKit_HdrDir "include")
   set(RDKit_ShareDir "share/RDKit")
 endif(RDK_INSTALL_INTREE)
 
@@ -250,6 +252,7 @@ include(RDKitUtils)
 install(TARGETS rdkit_base EXPORT ${RDKit_EXPORTED_TARGETS}
         COMPONENT dev )
 
+
 # disable some warnings that we don't care about
 if(MSVC)
   # These should occasionally be enabled to check what's going on
@@ -302,18 +305,22 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
   if(WIN32 OR "${Py_ENABLE_SHARED}" STREQUAL "1")
     target_link_libraries(rdkit_py_base INTERFACE ${PYTHON_LIBRARIES} )
   endif()
-  
+
   find_package(NumPy REQUIRED)
   target_include_directories(rdkit_base INTERFACE ${PYTHON_NUMPY_INCLUDE_PATH})
 
+  include(CMakePrintHelpers)
+
+  cmake_print_variables(PYTHON_LIBRARIES)
+
   if(PYTHON_VERSION_MAJOR EQUAL 3)
     # Find boost-python3 using name specified as command line option then fall back to commonly used names
     set(RDK_BOOST_PYTHON3_NAME "python3" CACHE STRING "Name of the boost python3 library. If installed as libboost_python-xxx.so, use python-xxx.")
     list(APPEND Boost_Python_Names "${RDK_BOOST_PYTHON3_NAME}" "python-py3${PYTHON_VERSION_MINOR}" "python3")
   endif(PYTHON_VERSION_MAJOR EQUAL 3)
 
   # Boost 1.67+ uses a version suffix like "python36" or "python27"
-  list(APPEND Boost_Python_Names "python${PYTHON_VERSION_MAJOR}${PYTHON_VERSION_MINOR}")
+  #list(APPEND Boost_Python_Names "python${PYTHON_VERSION_MAJOR}${PYTHON_VERSION_MINOR}")
 
   # Try each potential boost-python name until one works
   foreach(Boost_Python_LibN ${Boost_Python_Names})
@@ -329,7 +336,8 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
     set(Boost_Python_Lib "python")
   endif()
 
-  target_link_libraries(rdkit_py_base INTERFACE Boost::${Boost_Python_Lib})
+
+  target_link_libraries(rdkit_py_base INTERFACE Boost::python)#${Boost_Python_Lib})
 
   if(RDK_INSTALL_INTREE)
     set(RDKit_PythonDir "${CMAKE_SOURCE_DIR}/rdkit")
@@ -405,19 +413,19 @@ else(RDK_BUILD_PYTHON_WRAPPERS)
   find_package(Boost ${RDK_BOOST_VERSION} REQUIRED)
 endif(RDK_BUILD_PYTHON_WRAPPERS)
 
-find_package(Eigen3)
-if(RDK_BUILD_DESCRIPTORS3D)
-  if(NOT EIGEN3_FOUND)
-    add_subdirectory(External/Eigen)
-  endif()
-  target_compile_definitions(rdkit_base INTERFACE "-DRDK_BUILD_DESCRIPTORS3D")
-endif()
-
-if(TARGET Eigen3::Eigen)
-  target_compile_definitions(rdkit_base INTERFACE "-DRDK_HAS_EIGEN3")
-  target_link_libraries(rdkit_base INTERFACE Eigen3::Eigen)
-  set(RDK_HAS_EIGEN ON)
-endif()
+#find_package(Eigen3)
+#if(RDK_BUILD_DESCRIPTORS3D)
+#  if(NOT EIGEN3_FOUND)
+#    add_subdirectory(External/Eigen)
+#  endif()
+#  target_compile_definitions(rdkit_base INTERFACE "-DRDK_BUILD_DESCRIPTORS3D")
+#endif()
+#
+#if(TARGET Eigen3::Eigen)
+#  target_compile_definitions(rdkit_base INTERFACE "-DRDK_HAS_EIGEN3")
+#  target_link_libraries(rdkit_base INTERFACE Eigen3::Eigen)
+#  set(RDK_HAS_EIGEN ON)
+#endif()
 
 if(RDK_BUILD_THREADSAFE_SSS)
   find_package (Threads)
@@ -437,6 +445,8 @@ else()
   endif()
 endif()
 
+find_package(Boost ${RDK_BOOST_VERSION} COMPONENTS archive system filesystem serialization REQUIRED)
+
 if(RDK_USE_BOOST_SERIALIZATION)
     set(T_LIBS ${Boost_LIBRARIES})
     find_package(Boost ${RDK_BOOST_VERSION} COMPONENTS system serialization iostreams)
@@ -451,6 +461,7 @@ if(RDK_USE_BOOST_SERIALIZATION)
     endif()
 endif()
 
+set(CMAKE_EXE_LINKER_FLAGS  "${CMAKE_EXE_LINKER_FLAGS} -lfreetype")
 
 # set the boost include directories and linkage:
 target_include_directories(rdkit_base INTERFACE
@@ -660,7 +671,6 @@ SET(CPACK_PACKAGE_INSTALL_DIRECTORY "CMake ${CMake_VERSION_MAJOR}.${CMake_VERSIO
 #ENDIF(WIN32 AND NOT UNIX)
 #SET(CPACK_PACKAGE_EXECUTABLES "MyExecutable" "My Executable")
 
-
 SET(CPACK_SET_DESTDIR ON)
 
 INCLUDE(CPack)

CMakeUserPresets.json

@@ -0,0 +1,10 @@
+{
+    "version": 4,
+    "vendor": {
+        "conan": {}
+    },
+    "configurePresets": [],
+    "include": [
+        "/home/niklas/projects/uni/rdkit/build/Debug/generators/CMakePresets.json"
+    ]
+}

Code/GraphMol/ChemReactions/Enumerate/Enumerate.cpp

@@ -38,6 +38,8 @@
 #include "../ReactionPickler.h"
 #include <GraphMol/MolPickler.h>
 #include <GraphMol/SmilesParse/SmilesWrite.h>
+#include <GraphMol/SmilesParse/SmilesParse.h>
+
 
 #include <RDGeneral/BoostStartInclude.h>
 #include <boost/multiprecision/cpp_int.hpp>

Code/GraphMol/ChemReactions/Enumerate/EvenSamplePairs.h

@@ -182,6 +182,9 @@ class RDKIT_CHEMREACTIONS_EXPORT EvenSamplePairsStrategy
 };
 }  // namespace RDKit
 
+
+#ifdef RDK_USE_BOOST_SERIALIZATION
 BOOST_CLASS_VERSION(RDKit::EvenSamplePairsStrategy, 1)
+#endif
 
 #endif

Code/GraphMol/MolDraw2D/CMakeLists.txt

@@ -3,7 +3,7 @@ option(RDK_BUILD_QT_SUPPORT "build support for QT drawing" OFF)
 option(RDK_USE_QT6 "Use Qt6 instead of Qt5" OFF)
 option(RDK_BUILD_QT_DEMO "build the QT drawing demo" OFF)
 option(RDK_BUILD_CAIRO_SUPPORT "build support for Cairo drawing" OFF)
-option(RDK_BUILD_FREETYPE_SUPPORT "build support for FreeType font handling" ON)
+option(RDK_BUILD_FREETYPE_SUPPORT "build support for FreeType font handling" OFF)
 option(RDK_INSTALL_COMIC_FONTS "download and install comic-neue to maximize the \"utility\" of the comic mode in MolDraw2D" ON)
 
 if (RDK_BUILD_MINIMAL_LIB AND RDK_MINIMAL_LIB_SUPPORT_LEGACY_BROWSERS)

conanfile.py

@@ -0,0 +1,119 @@
+from conan import ConanFile
+from conan.tools.cmake import CMakeToolchain, CMake, cmake_layout, CMakeDeps
+
+class RDKitRecipe(ConanFile):
+    name = "rdkit"
+    version = "0.0.1"
+    package_type = "library"
+
+    # Optional metadata
+    license = "<Put the package license here>"
+    author = "<Put your name here> <And your email here>"
+    url = "<Package recipe repository url here, for issues about the package>"
+    description = "<Description of RDKit package here>"
+    topics = ("<Put some tag here>", "<here>", "<and here>")
+
+    # Binary configuration
+    settings = "os", "compiler", "build_type", "arch"
+    options = {"shared": [True, False], "fPIC": [True, False]}
+    default_options = {"shared": True, "fPIC": True}
+
+    requires = "freetype/2.10.4", "boost/1.83.0"# "eigen/3.3.9"# "boost/1.83.0"
+
+    # Sources are located in the same place as this recipe, copy them to the recipe
+    exports_sources = "CMakeLists.txt", "*"
+
+    def config_options(self):
+        if self.settings.os == "Windows":
+            self.options.rm_safe("fPIC")
+
+    def configure(self):
+        if self.options.shared:
+            self.options.rm_safe("fPIC")
+
+    def layout(self):
+        cmake_layout(self)
+
+    def generate(self):
+        deps = CMakeDeps(self)
+        deps.generate()
+        tc = CMakeToolchain(self)
+        tc.generate()
+
+    def build(self):
+        cmake = CMake(self)
+        cmake.configure()
+        cmake.build()
+
+    def package(self):
+        cmake = CMake(self)
+        cmake.install()
+
+    def package_info(self):
+        self.cpp_info.sourcedirs = ["Code"]
+        self.cpp_info.components["RDKitAbbreviations"].libs = ["RDKitAbbreviations"]
+        self.cpp_info.components["RDKitAlignment"].libs = ["RDKitAlignment"]
+        self.cpp_info.components["RDKitCatalogs"].libs = ["RDKitCatalogs"]
+        self.cpp_info.components["RDKitChemicalFeatures"].libs = ["RDKitChemicalFeatures"]
+        self.cpp_info.components["RDKitChemReactions"].libs = ["RDKitChemReactions"]
+        self.cpp_info.components["RDKitChemTransforms"].libs = ["RDKitChemTransforms"]
+        self.cpp_info.components["RDKitCIPLabeler"].libs = ["RDKitCIPLabeler"]
+        self.cpp_info.components["RDKitcoordgen"].libs = ["RDKitcoordgen"]
+        self.cpp_info.components["RDKitDataStructs"].libs = ["RDKitDataStructs"]
+        self.cpp_info.components["RDKitDepictor"].libs = ["RDKitDepictor"]
+        self.cpp_info.components["RDKitDeprotect"].libs = ["RDKitDeprotect"]
+        self.cpp_info.components["RDKitDescriptors"].libs = ["RDKitDescriptors"]
+        self.cpp_info.components["RDKitDistGeometry"].libs = ["RDKitDistGeometry"]
+        self.cpp_info.components["RDKitDistGeomHelpers"].libs = ["RDKitDistGeomHelpers"]
+        self.cpp_info.components["RDKitEigenSolvers"].libs = ["RDKitEigenSolvers"]
+        self.cpp_info.components["RDKitFileParsers"].libs = ["RDKitFileParsers"]
+        self.cpp_info.components["RDKitFilterCatalog"].libs = ["RDKitFilterCatalog"]
+        self.cpp_info.components["RDKitFingerprints"].libs = ["RDKitFingerprints"]
+        self.cpp_info.components["RDKitFMCS"].libs = ["RDKitFMCS"]
+        self.cpp_info.components["RDKitForceFieldHelpers"].libs = ["RDKitForceFieldHelpers"]
+        self.cpp_info.components["RDKitForceField"].libs = ["RDKitForceField"]
+        self.cpp_info.components["RDKitFragCatalog"].libs = ["RDKitFragCatalog"]
+        self.cpp_info.components["RDKitga"].libs = ["RDKitga"]
+        self.cpp_info.components["RDKitGeneralizedSubstruct"].libs = ["RDKitGeneralizedSubstruct"]
+        self.cpp_info.components["RDKitGenericGroups"].libs = ["RDKitGenericGroups"]
+        self.cpp_info.components["RDKitGraphMol"].libs = ["RDKitGraphMol"]
+        self.cpp_info.components["RDKithc"].libs = ["RDKithc"]
+        self.cpp_info.components["RDKitInfoTheory"].libs = ["RDKitInfoTheory"]
+        self.cpp_info.components["RDKitmaeparser"].libs = ["RDKitmaeparser"]
+        self.cpp_info.components["RDKitMarvinParser"].libs = ["RDKitMarvinParser"]
+        self.cpp_info.components["RDKitMMPA"].libs = ["RDKitMMPA"]
+        self.cpp_info.components["RDKitMolAlign"].libs = ["RDKitMolAlign"]
+        self.cpp_info.components["RDKitMolCatalog"].libs = ["RDKitMolCatalog"]
+        self.cpp_info.components["RDKitMolChemicalFeatures"].libs = ["RDKitMolChemicalFeatures"]
+        self.cpp_info.components["RDKitMolDraw2D"].libs = ["RDKitMolDraw2D"]
+        self.cpp_info.components["RDKitMolEnumerator"].libs = ["RDKitMolEnumerator"]
+        self.cpp_info.components["RDKitMolHash"].libs = ["RDKitMolHash"]
+        self.cpp_info.components["RDKitMolInterchange"].libs = ["RDKitMolInterchange"]
+        self.cpp_info.components["RDKitMolStandardize"].libs = ["RDKitMolStandardize"]
+        self.cpp_info.components["RDKitMolTransforms"].libs = ["RDKitMolTransforms"]
+        self.cpp_info.components["RDKitO3AAlign"].libs = ["RDKitO3AAlign"]
+        self.cpp_info.components["RDKitOptimizer"].libs = ["RDKitOptimizer"]
+        self.cpp_info.components["RDKitPartialCharges"].libs = ["RDKitPartialCharges"]
+        self.cpp_info.components["RDKitRascalMCES"].libs = ["RDKitRascalMCES"]
+        self.cpp_info.components["RDKitRDGeneral"].libs = ["RDKitRDGeneral"]
+        self.cpp_info.components["RDKitRDGeometryLib"].libs = ["RDKitRDGeometryLib"]
+        self.cpp_info.components["RDKitRDStreams"].libs = ["RDKitRDStreams"]
+        self.cpp_info.components["RDKitReducedGraphs"].libs = ["RDKitReducedGraphs"]
+        self.cpp_info.components["RDKitRGroupDecomposition"].libs = ["RDKitRGroupDecomposition"]
+        self.cpp_info.components["RDKitRingDecomposerLib"].libs = ["RDKitRingDecomposerLib"]
+        self.cpp_info.components["RDKitScaffoldNetwork"].libs = ["RDKitScaffoldNetwork"]
+        self.cpp_info.components["RDKitShapeHelpers"].libs = ["RDKitShapeHelpers"]
+        self.cpp_info.components["RDKitSimDivPickers"].libs = ["RDKitSimDivPickers"]
+        self.cpp_info.components["RDKitSLNParse"].libs = ["RDKitSLNParse"]
+        self.cpp_info.components["RDKitSmilesParse"].libs = ["RDKitSmilesParse"]
+        self.cpp_info.components["RDKitSubgraphs"].libs = ["RDKitSubgraphs"]
+        self.cpp_info.components["RDKitSubstructLibrary"].libs = ["RDKitSubstructLibrary"]
+        self.cpp_info.components["RDKitSubstructMatch"].libs = ["RDKitSubstructMatch"]
+        self.cpp_info.components["RDKitTautomerQuery"].libs = ["RDKitTautomerQuery"]
+        self.cpp_info.components["RDKitTrajectory"].libs = ["RDKitTrajectory"]
+
+
+
+
+
+