Update Maeparser & Coordgen Dependencies (#3011)

* update

* remove references to templates.mae

.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/

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)
 
 
 

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}