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authorDavid Elsing <david.elsing@posteo.net>2022-10-13 21:04:24 +0000
committerLiliana Marie Prikler <liliana.prikler@gmail.com>2022-10-15 12:05:15 +0200
commit18f95f933535da7a5882a5e1f2cdb3c3c2d0f59f (patch)
tree000332b069392b870e81d61088fb7e3a5aa17631 /gnu/packages/patches
parent175d1a0151e039a2124e9b3520c7922322659f56 (diff)
gnu: Add rdkit.
* gnu/packages/chemistry.scm (rdkit): New variable. Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
Diffstat (limited to 'gnu/packages/patches')
-rw-r--r--gnu/packages/patches/rdkit-unbundle-external-dependencies.patch384
1 files changed, 384 insertions, 0 deletions
diff --git a/gnu/packages/patches/rdkit-unbundle-external-dependencies.patch b/gnu/packages/patches/rdkit-unbundle-external-dependencies.patch
new file mode 100644
index 0000000000..8ee0611d3b
--- /dev/null
+++ b/gnu/packages/patches/rdkit-unbundle-external-dependencies.patch
@@ -0,0 +1,384 @@
+Remove CMake code for downloading and builing bundled dependencies:
+They are packaged separately as rapidjson, avalon-toolkit, freesasa,
+ringdecomposerlib and yaehmop.
+
+diff --git a/Code/GraphMol/MolInterchange/CMakeLists.txt b/Code/GraphMol/MolInterchange/CMakeLists.txt
+index 1673386a4..c3504e6f1 100644
+--- a/Code/GraphMol/MolInterchange/CMakeLists.txt
++++ b/Code/GraphMol/MolInterchange/CMakeLists.txt
+@@ -1,18 +1,3 @@
+-
+-if(NOT EXISTS "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0")
+- downloadAndCheckMD5("https://github.com/Tencent/rapidjson/archive/v1.1.0.tar.gz"
+- "${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz"
+- "badd12c511e081fec6c89c43a7027bce")
+- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+- ${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0.tar.gz
+- WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/External)
+-else()
+- message("-- Found RapidJSON source in ${CMAKE_SOURCE_DIR}/External")
+-endif()
+-
+-include_directories(${CMAKE_SOURCE_DIR}/External/rapidjson-1.1.0/include)
+-
+-
+ rdkit_library(MolInterchange
+ Parser.cpp Writer.cpp
+ LINK_LIBRARIES GraphMol)
+diff --git a/External/AvalonTools/AvalonTools.cpp b/External/AvalonTools/AvalonTools.cpp
+index e6c382123..d83d80668 100644
+--- a/External/AvalonTools/AvalonTools.cpp
++++ b/External/AvalonTools/AvalonTools.cpp
+@@ -24,15 +24,15 @@
+ #include "AvalonTools.h"
+
+ extern "C" {
+-#include "local.h"
+-#include "reaccs.h"
+-#include "reaccsio.h"
+-#include "utilities.h"
+-#include "ssmatch.h"
+-#include "smi2mol.h"
+-#include "canonizer.h"
+-#include "layout.h"
+-#include "struchk.h"
++#include <avalontoolkit/local.h>
++#include <avalontoolkit/reaccs.h>
++#include <avalontoolkit/reaccsio.h>
++#include <avalontoolkit/utilities.h>
++#include <avalontoolkit/ssmatch.h>
++#include <avalontoolkit/smi2mol.h>
++#include <avalontoolkit/canonizer.h>
++#include <avalontoolkit/layout.h>
++#include <avalontoolkit/struchk.h>
+
+ extern int RunStruchk(struct reaccs_molecule_t **mpp,
+ struct data_line_t *data_list);
+diff --git a/External/AvalonTools/CMakeLists.txt b/External/AvalonTools/CMakeLists.txt
+index 3e31195fc..314ba35b5 100644
+--- a/External/AvalonTools/CMakeLists.txt
++++ b/External/AvalonTools/CMakeLists.txt
+@@ -2,107 +2,14 @@ if(NOT RDK_BUILD_AVALON_SUPPORT)
+ return()
+ endif(NOT RDK_BUILD_AVALON_SUPPORT)
+
+-if(NOT DEFINED AVALONTOOLS_DIR)
+- set(AVALONTOOLS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/SourceDistribution")
+- set(fileToPatch "${CMAKE_CURRENT_SOURCE_DIR}/SourceDistribution/common/reaccsio.c")
+- set(needDownload "TRUE")
+- if(EXISTS "${fileToPatch}")
+- file(READ "${fileToPatch}" buffer)
+- if("${buffer}" MATCHES "//MyFree\\(\\(char \\*\\)tempdir\\);")
+- set(needDownload "FALSE")
+- endif()
+- endif()
+-else()
+- string(REGEX REPLACE "\\\\" "/" AVALONTOOLS_DIR ${AVALONTOOLS_DIR})
+- set(needDownload "FALSE")
+-endif()
+-
+-set(AVALON_SRC_PATH ${AVALONTOOLS_DIR}/common)
+-
+-if(needDownload)
+- if(NOT DEFINED AVALONTOOLS_URL)
+- set(AVALONTOOLS_URL "https://sourceforge.net/projects/avalontoolkit/files/AvalonToolkit_1.2/AvalonToolkit_1.2.0.source.tar")
+- endif()
+- if(NOT DEFINED AVALONTOOLS_MD5SUM)
+- set(AVALONTOOLS_MD5SUM "092a94f421873f038aa67d4a6cc8cb54")
+- endif()
+- if(NOT DEFINED AVALONTOOLS_BASE)
+- string(REGEX REPLACE "^.*/" "" AVALONTOOLS_BASE "${AVALONTOOLS_URL}")
+- endif()
+- downloadAndCheckMD5(${AVALONTOOLS_URL} "${CMAKE_CURRENT_SOURCE_DIR}/${AVALONTOOLS_BASE}" ${AVALONTOOLS_MD5SUM})
+- execute_process(COMMAND ${CMAKE_COMMAND} -E tar xf
+- ${CMAKE_CURRENT_SOURCE_DIR}/AvalonToolkit_1.2.0.source.tar
+- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+- # apply patch to AvalonTools
+- configure_file("${fileToPatch}" "${fileToPatch}.orig" COPYONLY)
+- file(READ "${fileToPatch}" buffer)
+- string(REGEX REPLACE "MyFree\\(\\(char \\*\\)tempdir\\);"
+- "//MyFree((char *)tempdir);" buffer "${buffer}")
+- file(WRITE "${fileToPatch}" "${buffer}")
+-endif()
+
+ if (MSVC)
+ add_definitions("/D_CRT_SECURE_NO_WARNINGS")
+ add_compile_options(/wd4224 /wd4101 /wd4018 /wd4996 /wd4244 /wd4305 /wd4013 /wd4146 /wd4334 /wd4715 /wd4715 /nologo)
+ endif(MSVC)
+
+-set(avalon_clib_srcs ${AVALON_SRC_PATH}/layout.c
+- ${AVALON_SRC_PATH}/symboltable.c
+- ${AVALON_SRC_PATH}/patclean.c
+- ${AVALON_SRC_PATH}/utilities.c
+- ${AVALON_SRC_PATH}/symbol_lists.c
+- ${AVALON_SRC_PATH}/stereo.c
+- ${AVALON_SRC_PATH}/set.c
+- ${AVALON_SRC_PATH}/perceive.c
+- ${AVALON_SRC_PATH}/local.c
+- ${AVALON_SRC_PATH}/graph.c
+- ${AVALON_SRC_PATH}/geometry.c
+- ${AVALON_SRC_PATH}/forio.c
+- ${AVALON_SRC_PATH}/depictutil.c
+- ${AVALON_SRC_PATH}/denormal.c
+- ${AVALON_SRC_PATH}/casutils.c
+- ${AVALON_SRC_PATH}/ssmatch.c
+- ${AVALON_SRC_PATH}/rtutils.c
+- ${AVALON_SRC_PATH}/smi2mol.c
+- ${AVALON_SRC_PATH}/didepict.c
+- ${AVALON_SRC_PATH}/pattern.c
+- ${AVALON_SRC_PATH}/canonizer.c
+- ${AVALON_SRC_PATH}/aacheck.c
+- ${AVALON_SRC_PATH}/fixcharges.c
+- ${AVALON_SRC_PATH}/struchk.c
+- ${AVALON_SRC_PATH}/reaccsio.c
+- ${AVALON_SRC_PATH}/hashcode.c
+- )
+-
+-# we need this to ensure that builds continue
+-# to work on linux systems with older versions
+-# of glibc when we're building with gcc-4.1.
+-# Without this flag, we'll endup requiring
+-# glibc 2.7.
+-if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
+- add_definitions(-D_GNU_SOURCE=1)
+-endif()
+-
+-if(CMAKE_CXX_COMPILER_ID STREQUAL "Clang")
+- set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Wno-return-type -Wno-implicit-function-declaration -Wno-absolute-value -Wno-parentheses -Wno-logical-op-parentheses -Wno-dangling-else -Wno-format")
+-endif()
+-if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
+- set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Wno-unused-result -Wformat-overflow=0 -Wformat=0 -Wno-format-security -Wno-implicit-function-declaration")
+-endif()
+-
+-
+-
+-rdkit_library(avalon_clib ${avalon_clib_srcs})
+-target_compile_definitions(avalon_clib PRIVATE RDKIT_AVALONLIB_BUILD)
+-if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
+- set_target_properties(avalon_clib PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+-endif()
+-
+-include_directories(${CMAKE_CURRENT_SOURCE_DIR})
+-include_directories(${AVALON_SRC_PATH})
+-
+ rdkit_library(AvalonLib AvalonTools.cpp SHARED
+- LINK_LIBRARIES avalon_clib SubstructMatch FileParsers SmilesParse GraphMol DataStructs )
++ LINK_LIBRARIES -lavalontoolkit SubstructMatch FileParsers SmilesParse GraphMol DataStructs )
+ target_compile_definitions(AvalonLib PRIVATE RDKIT_AVALONLIB_BUILD)
+ rdkit_headers(AvalonTools.h DEST GraphMol)
+ rdkit_test(testAvalonLib1 test1.cpp
+diff --git a/External/AvalonTools/Wrap/pyAvalonTools.cpp b/External/AvalonTools/Wrap/pyAvalonTools.cpp
+index fb24c497e..31997bc0a 100644
+--- a/External/AvalonTools/Wrap/pyAvalonTools.cpp
++++ b/External/AvalonTools/Wrap/pyAvalonTools.cpp
+@@ -12,7 +12,7 @@
+ #include <boost/cstdint.hpp>
+
+ extern "C" {
+-#include "struchk.h"
++#include <avalontoolkit/struchk.h>
+ }
+
+ namespace python = boost::python;
+diff --git a/External/FreeSASA/CMakeLists.txt b/External/FreeSASA/CMakeLists.txt
+index 43dfbdc40..81165a143 100644
+--- a/External/FreeSASA/CMakeLists.txt
++++ b/External/FreeSASA/CMakeLists.txt
+@@ -2,88 +2,8 @@ if(NOT RDK_BUILD_FREESASA_SUPPORT)
+ return()
+ endif(NOT RDK_BUILD_FREESASA_SUPPORT)
+
+-if(NOT DEFINED FREESASA_DIR)
+- set(FREESASA_DIR "${CMAKE_CURRENT_SOURCE_DIR}/freesasa")
+- set(needDownload "TRUE")
+- if(EXISTS "${FREESASA_DIR}/src/freesasa.h")
+- set(needDownload "FALSE")
+- endif()
+-endif()
+-
+-if(needDownload)
+- # don't actually use the md5 here
+- set(FREESASA_VERSION "2.0.3")
+- set(FREESASA_SRC_DIR "${CMAKE_CURRENT_SOURCE_DIR}/freesasa-${FREESASA_VERSION}")
+- if(NOT EXISTS "${FREESASA_SRC_DIR}/src")
+- downloadAndCheckMD5("https://github.com/mittinatten/freesasa/releases/download/${FREESASA_VERSION}/freesasa-${FREESASA_VERSION}.tar.gz"
+- "${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz"
+- "")
+- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+- ${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz
+- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+- message("Copying freesasa2.c to ${FREESASA_SRC_DIR}/src/freesasa2.c")
+- file(COPY freesasa2.c DESTINATION ${FREESASA_SRC_DIR}/src/)
+- else()
+- message("FreeSASA found in ${FREESASA_SRC_DIR}, no download required")
+- endif()
+-endif()
+-
+-set(CMAKE_C_STANDARD 99)
+-
+-set (freesasa_clib_srcs
+- ${FREESASA_SRC_DIR}/src/classifier.c
+- ${FREESASA_SRC_DIR}/src/classifier_naccess.c
+- ${FREESASA_SRC_DIR}/src/classifier_oons.c
+- ${FREESASA_SRC_DIR}/src/classifier_protor.c
+- ${FREESASA_SRC_DIR}/src/coord.c
+- ${FREESASA_SRC_DIR}/src/freesasa2.c
+- ${FREESASA_SRC_DIR}/src/lexer.c
+- ${FREESASA_SRC_DIR}/src/log.c
+- ${FREESASA_SRC_DIR}/src/nb.c
+- ${FREESASA_SRC_DIR}/src/node.c
+- ${FREESASA_SRC_DIR}/src/parser.c
+- ${FREESASA_SRC_DIR}/src/pdb.c
+- ${FREESASA_SRC_DIR}/src/rsa.c
+- ${FREESASA_SRC_DIR}/src/sasa_lr.c
+- ${FREESASA_SRC_DIR}/src/sasa_sr.c
+- ${FREESASA_SRC_DIR}/src/selection.c
+- ${FREESASA_SRC_DIR}/src/structure.c
+- ${FREESASA_SRC_DIR}/src/util.c
+- )
+-if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
+- set(freesasa_additional_exports ${CMAKE_CURRENT_SOURCE_DIR}/additional_exports.def)
+- file(WRITE ${freesasa_additional_exports}
+- "EXPORTS\n"
+- "freesasa_default_parameters DATA\n"
+- "freesasa_protor_classifier DATA\n"
+- "freesasa_naccess_classifier DATA\n"
+- "freesasa_oons_classifier DATA\n"
+- )
+- set (freesasa_clib_srcs
+- ${freesasa_clib_srcs}
+- ${freesasa_additional_exports}
+- )
+-endif()
+-
+-set (freesasa_h ${FREESASA_SRC_DIR}/src/freesasa.h)
+-file(READ ${freesasa_h} freesasa_h_data)
+-string(REGEX REPLACE "(#include <stdio.h>)" "\\1\n#include <RDGeneral/export.h>" freesasa_h_data "${freesasa_h_data}")
+-string(REGEX REPLACE "([^R][^D][^K][^I][^T][^_][^F][^R][^E][^E][^S][^A][^S][^A][^_][^C][^L][^I][^B][^_][^E][^X][^P][^O][^R][^T][^ ])(extern const)" "\\1RDKIT_FREESASA_CLIB_EXPORT \\2" freesasa_h_data "${freesasa_h_data}")
+-file(WRITE ${freesasa_h} "${freesasa_h_data}")
+-
+-add_definitions(-DUSE_THREADS=0)
+-add_definitions(-DUSE_JSON=0)
+-add_definitions(-DUSE_XML=0)
+-rdkit_library(freesasa_clib ${freesasa_clib_srcs})
+-target_compile_definitions(freesasa_clib PRIVATE RDKIT_FREESASALIB_BUILD)
+-
+-if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
+- set_target_properties(freesasa_clib PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
+-endif()
+-include_directories("${FREESASA_SRC_DIR}/src")
+-
+ rdkit_library(FreeSASALib RDFreeSASA.cpp SHARED
+- LINK_LIBRARIES freesasa_clib GraphMol )
++ LINK_LIBRARIES -lfreesasa GraphMol )
+ target_compile_definitions(FreeSASALib PRIVATE RDKIT_FREESASALIB_BUILD)
+
+ rdkit_headers(RDFreeSASA.h DEST GraphMol)
+diff --git a/External/RingFamilies/CMakeLists.txt b/External/RingFamilies/CMakeLists.txt
+index 08dd1fe04..66ecd5834 100644
+--- a/External/RingFamilies/CMakeLists.txt
++++ b/External/RingFamilies/CMakeLists.txt
+@@ -1,47 +1,6 @@
+-add_custom_target(ringdecomposerlib_support ALL)
+-
+ if(NOT RDK_USE_URF)
+ return()
+ endif(NOT RDK_USE_URF)
+
+-if(NOT DEFINED URFLIB_DIR)
+- set(URFLIB_DIR "${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib/src/RingDecomposerLib")
+-endif()
+-
+-if(NOT EXISTS "${URFLIB_DIR}/RingDecomposerLib.h")
+- set(RELEASE_NO "1.1.3_rdkit")
+- set(MD5 "e9a0bcdda8b921a35e812b9888a9a874")
+- downloadAndCheckMD5("https://github.com/rareylab/RingDecomposerLib/archive/v${RELEASE_NO}.tar.gz"
+- "${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz" ${MD5})
+- execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
+- ${CMAKE_CURRENT_SOURCE_DIR}/RingDecomposerLib-v${RELEASE_NO}.tar.gz
+- WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
+- file(RENAME "RingDecomposerLib-${RELEASE_NO}" "RingDecomposerLib")
+-else()
+- message("-- Found RingDecomposerLib source in ${URFLIB_DIR}")
+-endif()
+-
+-set(urflib_INCLUDE_DIRS ${URFLIB_DIR}
+- CACHE STRING "RingDecomposerLib Include Dir" FORCE)
+-file(GLOB URFSOURCES "${URFLIB_DIR}/*.c")
+-
+-#if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32 AND (NOT RDK_INSTALL_STATIC_LIBS)))
+-if(WIN32)
+- set (ringdecomposerlib_h ${URFLIB_DIR}/RingDecomposerLib.h)
+- file(READ ${ringdecomposerlib_h} ringdecomposerlib_h_data)
+- if (NOT "${ringdecomposerlib_h_data}" MATCHES "RDKIT_URFLIB_BUILD")
+- string(REGEX REPLACE "(#if[ ]+\\([ ]*defined[ ]*\\([ ]*_WIN32[ ]*\\)[ ]*&&[ ]*)(defined\\([ ]*_MSC_VER[ ]*\\))" "\\1!defined( RDL_WIN_STATIC )" ringdecomposerlib_h_data "${ringdecomposerlib_h_data}")
+- string(REGEX REPLACE "([ ]*)(#define[ ]+RDL_API[ ]+__declspec)(\\([ ]*dllexport[ ]*\\))" "\\1#ifdef RDKIT_URFLIB_BUILD\n\\1\\1\\2\\3\n\\1#else\n\\1\\1\\2(dllimport)\n\\1#endif" ringdecomposerlib_h_data "${ringdecomposerlib_h_data}")
+- file(WRITE ${ringdecomposerlib_h} "${ringdecomposerlib_h_data}")
+- endif()
+-endif()
+-rdkit_library(RingDecomposerLib ${URFSOURCES} SHARED)
+-if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32 AND (NOT RDK_INSTALL_STATIC_LIBS)))
+- target_compile_definitions(RingDecomposerLib PRIVATE RDKIT_URFLIB_BUILD)
+-endif()
+-install(TARGETS RingDecomposerLib DESTINATION ${RDKit_LibDir})
+-rdkit_headers(${URFLIB_DIR}/RingDecomposerLib.h DEST "")
+-
+-
+-set(RDK_URF_LIBS RingDecomposerLib
+- CACHE STRING "the libraries for the URF calculation" FORCE)
++rdkit_library(RingDecomposerLib dummy.cpp SHARED LINK_LIBRARIES -lRingDecomposerLib)
++set(RDK_URF_LIBS RingDecomposerLib CACHE STRING "" FORCE)
+diff --git a/External/RingFamilies/dummy.cpp b/External/RingFamilies/dummy.cpp
+new file mode 100644
+index 000000000..e69de29bb
+diff --git a/External/YAeHMOP/CMakeLists.txt b/External/YAeHMOP/CMakeLists.txt
+index f1027b3bd..8bee2f910 100644
+--- a/External/YAeHMOP/CMakeLists.txt
++++ b/External/YAeHMOP/CMakeLists.txt
+@@ -18,32 +18,8 @@ endif()
+
+ include_directories( ${RDKit_ExternalDir}/YAeHMOP )
+
+-ExternalProject_Add(yaehmop_project
+- GIT_REPOSITORY https://github.com/greglandrum/yaehmop.git
+- GIT_TAG master
+- UPDATE_COMMAND ""
+- PATCH_COMMAND ""
+- PREFIX ${CMAKE_CURRENT_SOURCE_DIR}
+- SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/yaehmop"
+- SOURCE_SUBDIR "tightbind"
+- CMAKE_ARGS -DUSE_BLAS_LAPACK=OFF -DCMAKE_INSTALL_PREFIX=${PROJECT_BINARY_DIR} -DCMAKE_C_FLAGS=${CMAKE_C_FLAGS} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+- TEST_COMMAND "")
+-
+-include_directories(${PROJECT_BINARY_DIR}/include)
+-link_directories(${PROJECT_BINARY_DIR}/lib)
+-link_directories(${CMAKE_CURRENT_SOURCE_DIR}/src/yaehmop_project-build)
+-
+-set(EHT_PARAM_FILE ${CMAKE_CURRENT_SOURCE_DIR}/yaehmop/tightbind/eht_parms.dat )
+-install(FILES ${EHT_PARAM_FILE}
+- DESTINATION ${RDKit_ShareDir}/Data
+- COMPONENT data)
+-
+-message("YAeHMOP include_dirs: ${PROJECT_BINARY_DIR}/include")
+-message("YAeHMOP link_dirs: ${PROJECT_BINARY_DIR}/lib ${CMAKE_CURRENT_SOURCE_DIR}/src/yaehmop_project-build")
+-
+-rdkit_library(EHTLib EHTTools.cpp SHARED LINK_LIBRARIES yaehmop_eht GraphMol )
++rdkit_library(EHTLib EHTTools.cpp SHARED LINK_LIBRARIES -lyaehmop_eht GraphMol )
+ target_compile_definitions(EHTLib PRIVATE RDKIT_EHTLIB_BUILD)
+-add_dependencies(EHTLib yaehmop_project)
+ rdkit_headers(EHTTools.h DEST GraphMol)
+ rdkit_catch_test(testEHTLib1 test1.cpp
+ LINK_LIBRARIES EHTLib FileParsers SmilesParse )
+diff --git a/External/YAeHMOP/EHTTools.cpp b/External/YAeHMOP/EHTTools.cpp
+index 7a229f51f..71033dc5c 100644
+--- a/External/YAeHMOP/EHTTools.cpp
++++ b/External/YAeHMOP/EHTTools.cpp
+@@ -10,7 +10,7 @@
+ #include <fstream>
+
+ extern "C" {
+-#include <yaehmop/tightbind/bind.h>
++#include <yaehmop/bind.h>
+ }
+
+ namespace RDKit {