diff --git a/.gitignore b/.gitignore index 8a7407566..0a69973fc 100644 --- a/.gitignore +++ b/.gitignore @@ -43,8 +43,6 @@ __pycache__/ /Code/GraphMol/SmilesParse/smiles.tab.cpp /Code/GraphMol/SmilesParse/smiles.tab.hpp -/Data/templates.mae - /External/**/*.tar.gz /External/**/*.zip /External/catch/catch/ diff --git a/Code/cmake/Modules/Findcoordgen.cmake b/Code/cmake/Modules/Findcoordgen.cmake index 83cee9749..f1d0bc70c 100644 --- a/Code/cmake/Modules/Findcoordgen.cmake +++ b/Code/cmake/Modules/Findcoordgen.cmake @@ -6,7 +6,6 @@ # # coordgen_INCLUDE_DIRS - CoordGen's includes directory # coordgen_LIBRARIES - CoordGen's shared libraries -# coordgen_TEMPLATE_FILE - CoordGen templates file # # @@ -28,19 +27,9 @@ find_library(coordgen_LIBRARIES ) message("-- coordgen libraries set as '${coordgen_LIBRARIES}'") -# Just in case, add parent directory above libraries to templates search hints -get_filename_component(libs_parent_dir ${coordgen_LIBRARIES} PATH) -find_file(coordgen_TEMPLATE_FILE - NAMES templates.mae - HINTS ${COORDGEN_DIR} ${coordgen_DIR} ${libs_parent_dir} - PATH_SUFFIXES "share" "share/coordgen" - DOC "templates file for coordgen" -) -message("-- coordgen templates file set as '${coordgen_TEMPLATE_FILE}'") - find_package_handle_standard_args(coordgen FOUND_VAR coordgen_FOUND REQUIRED_VARS coordgen_INCLUDE_DIRS - coordgen_LIBRARIES coordgen_TEMPLATE_FILE) + coordgen_LIBRARIES) diff --git a/External/CoordGen/CMakeLists.txt b/External/CoordGen/CMakeLists.txt index cccc6edc7..444cd2b7e 100644 --- a/External/CoordGen/CMakeLists.txt +++ b/External/CoordGen/CMakeLists.txt @@ -37,8 +37,8 @@ if(RDK_BUILD_COORDGEN_SUPPORT) endif() if(NOT EXISTS "${MAEPARSER_DIR}/MaeParser.hpp") - set(RELEASE_NO "1.2.2") - set(MD5 "3c42d4f98e5fc3214ff991ccf76938bd") + set(RELEASE_NO "1.2.3") + set(MD5 "4ead02a0bf87110d1caae79ab42a5747") downloadAndCheckMD5("https://github.com/schrodinger/maeparser/archive/v${RELEASE_NO}.tar.gz" "${CMAKE_CURRENT_SOURCE_DIR}/maeparser-v${RELEASE_NO}.tar.gz" ${MD5}) execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf @@ -69,8 +69,8 @@ if(RDK_BUILD_COORDGEN_SUPPORT) endif() if(NOT EXISTS "${COORDGEN_DIR}/sketcherMinimizer.h") - set(RELEASE_NO "1.3.2") - set(MD5 "06a67c9ba7668946e89d0baa52dc8d04") + set(RELEASE_NO "1.4.0") + set(MD5 "5f663c8809b494f0548dd504c011c739") downloadAndCheckMD5("https://github.com/schrodinger/coordgenlibs/archive/v${RELEASE_NO}.tar.gz" "${CMAKE_CURRENT_SOURCE_DIR}/coordgenlibs-${RELEASE_NO}.tar.gz" ${MD5}) execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf @@ -88,15 +88,13 @@ if(RDK_BUILD_COORDGEN_SUPPORT) rdkit_library(coordgen ${CGSOURCES} SHARED LINK_LIBRARIES ${maeparser_LIBRARIES}) install(TARGETS coordgen DESTINATION ${RDKit_LibDir}) set(coordgen_LIBRARIES coordgen) - set(coordgen_TEMPLATE_FILE ${COORDGEN_DIR}/templates.mae ) endif(COORDGEN_FORCE_BUILD OR (NOT coordgen_FOUND)) include_directories(${maeparser_INCLUDE_DIRS}) include_directories(${coordgen_INCLUDE_DIRS}) - install(FILES ${coordgen_TEMPLATE_FILE} - DESTINATION ${RDKit_ShareDir}/Data + install(FILES DESTINATION ${RDKit_ShareDir}/Data COMPONENT data) set(RDK_COORDGEN_LIBS MolAlign ${coordgen_LIBRARIES} ${maeparser_LIBRARIES} ${Boost_LIBRARIES}