From e85de3aa93d073a4394ccdb2fb85a8558a015abb Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Thu, 19 Feb 2026 17:27:16 +0100 Subject: [PATCH 01/14] Add rdkit and boost-python --- packages/boost-python/meta.yaml | 46 ++++++++++++++++++++++ packages/rdkit/meta.yaml | 67 +++++++++++++++++++++++++++++++++ 2 files changed, 113 insertions(+) create mode 100644 packages/boost-python/meta.yaml create mode 100644 packages/rdkit/meta.yaml diff --git a/packages/boost-python/meta.yaml b/packages/boost-python/meta.yaml new file mode 100644 index 00000000..4b867239 --- /dev/null +++ b/packages/boost-python/meta.yaml @@ -0,0 +1,46 @@ +package: + name: boost-python + version: 1.90.0 + tag: + - library + - static_library +source: + url: https://github.com/boostorg/boost/releases/download/boost-1.90.0/boost-1.90.0-b2-nodocs.tar.gz + sha256: e848446c6fec62d8a96b44ed7352238b3de040b8b9facd4d6963b32f541e00f5 + extract_dir: boost-1.90.0 + +build: + type: static_library + script: | + export INSTALL_DIR=${WASM_LIBRARY_DIR} + ./bootstrap.sh --prefix=${INSTALL_DIR} --with-libraries=python \ + --with-python=python$PYMAJOR.$PYMINOR + + # https://github.com/emscripten-core/emscripten/issues/17052 + # Without this, boost outputs WASM modules not static library archives as an output. + # I don't understand why... the jam file used by boost is quite hard to understand. + printf "using clang : emscripten : emcc : emar emranlib emlink ;\n" | tee -a ./project-config.jam + + # Bypass the standard python detection in the build system + sed -i 's/using python/#using python/' ./project-config.jam + printf "using python : $PYMAJOR.$PYMINOR : python$PYMAJOR.$PYMINOR : $PYTHONINCLUDE : $HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR.a ;\n" | tee -a ./project-config.jam + + # Work around emscripten limited support in boost-container + # https://github.com/boostorg/container/issues/276 + sed -i 's/#if defined(BOOST_HAS_PTHREADS)/#if 1/' ./boost/container/detail/thread_mutex.hpp + + ./b2 variant=release toolset=clang-emscripten link=static threading=single --disable-icu \ + cxxflags="$SIDE_MODULE_CXXFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ + cflags="$SIDE_MODULE_CFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ + linkflags="-fpic $SIDE_MODULE_LDFLAGS" \ + python=$PYMAJOR.$PYMINOR \ + --layout=system -j"${PYODIDE_JOBS:-3}" --prefix=${INSTALL_DIR} \ + -d2 install + +about: + home: https://www.boost.org/ + summary: Free peer-reviewed portable C++ source libraries. + license: Boost +extra: + recipe-maintainers: + - johnwason diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml new file mode 100644 index 00000000..9313e0a9 --- /dev/null +++ b/packages/rdkit/meta.yaml @@ -0,0 +1,67 @@ +package: + name: rdkit + version: 2025.9.5 +source: + url: https://github.com/rdkit/rdkit/archive/refs/tags/Release_2025_09_5.tar.gz + sha256: 1ac784a5f83a7db10aa50be0cd213eba7c1f3436ed4da12363e57589b571db46 +requirements: + host: + - boost-python + - matplotlib + - numpy + - pandas + run: + - matplotlib + - numpy + - pandas + +build: + script: | + export INSTALL_DIR=${WASM_LIBRARY_DIR} + export NUMPY_INCLUDE_DIR="$HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR/site-packages/numpy/_core/include/" + echo '============================================' + find $INSTALL_DIR + echo '============================================' + emcmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ + -DCMAKE_BUILD_TYPE=Release \ + -DRDK_INSTALL_INTREE=ON \ + -DRDK_INSTALL_STATIC_LIBS=ON \ + -DRDK_BUILD_CPP_TESTS=ON \ + -DRDK_BUILD_PYTHON_WRAPPERS=ON \ + -DRDK_BUILD_COORDGEN_SUPPORT=ON \ + -DRDK_BUILD_MAEPARSER_SUPPORT=ON \ + -DRDK_OPTIMIZE_POPCNT=ON \ + -DRDK_BUILD_TEST_GZIP=ON \ + -DRDK_BUILD_FREESASA_SUPPORT=ON \ + -DRDK_BUILD_AVALON_SUPPORT=ON \ + -DRDK_BUILD_INCHI_SUPPORT=ON \ + -DRDK_BUILD_YAEHMOP_SUPPORT=ON \ + -DRDK_BUILD_XYZ2MOL_SUPPORT=ON \ + -DRDK_BUILD_CAIRO_SUPPORT=ON \ + -DRDK_BUILD_SWIG_WRAPPERS=OFF \ + -DRDK_SWIG_STATIC=OFF \ + -DRDK_BUILD_THREADSAFE_SSS=ON \ + -DRDK_TEST_MULTITHREADED=ON \ + -DRDK_BUILD_CFFI_LIB=ON \ + -DBoost_INCLUDE_DIR=$WASM_LIBRARY_DIR/include \ + -DBoost_LIBRARY_DIR=$WASM_LIBRARY_DIR/lib \ + -DBoost_NO_SYSTEM_PATHS=ON \ + -DRDK_BOOST_PYTHON3_NAME=python$PYMAJOR.$PYMINOR \ + -DPython3_INCLUDE_DIRS=$PYTHONINCLUDE \ + -DPython3_EXECUTABLE=python$PYMAJOR.$PYMINOR \ + -DPython3_LIBRARY=$HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR.a \ + -DPYTHON3_NUMPY_INCLUDE_DIRS=$NUMPY_INCLUDE_DIR \ + -DCMAKE_INCLUDE_PATH="$WASM_LIBRARY_DIR/include" \ + -DCMAKE_LIBRARY_PATH="$WASM_LIBRARY_DIR/lib" + + emmake make -j 2 + emmake make -j 2 install + +about: + home: https://github.com/rdkit/rdkit + PyPI: https://pypi.org/project/rdkit + summary: A collection of chemoinformatics and machine-learning software written in C++ and Python + license: BSD-3-Clause +extra: + recipe-maintainers: + - fxcoudert From 09e6b93f73c64d9ddcc8462c598d7000e58e4ede Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 17:40:49 +0100 Subject: [PATCH 02/14] One more hack --- packages/boost-python/meta.yaml | 5 +++++ packages/rdkit/meta.yaml | 6 +++--- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/packages/boost-python/meta.yaml b/packages/boost-python/meta.yaml index 4b867239..8d7122b2 100644 --- a/packages/boost-python/meta.yaml +++ b/packages/boost-python/meta.yaml @@ -37,6 +37,11 @@ build: --layout=system -j"${PYODIDE_JOBS:-3}" --prefix=${INSTALL_DIR} \ -d2 install + # Work around another boost installation issue: + # https://github.com/boostorg/boost_install/issues/82 + sed -i 's/CMAKE_SIZEOF_VOID_P EQUAL 4/CMAKE_SIZEOF_VOID_P EQUAL 8/' \ + $INSTALL_DIR/lib/cmake/boost_*/libboost_*-variant-*.cmake + about: home: https://www.boost.org/ summary: Free peer-reviewed portable C++ source libraries. diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 9313e0a9..09d965c2 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -37,7 +37,7 @@ build: -DRDK_BUILD_INCHI_SUPPORT=ON \ -DRDK_BUILD_YAEHMOP_SUPPORT=ON \ -DRDK_BUILD_XYZ2MOL_SUPPORT=ON \ - -DRDK_BUILD_CAIRO_SUPPORT=ON \ + -DRDK_BUILD_CAIRO_SUPPORT=OFF \ -DRDK_BUILD_SWIG_WRAPPERS=OFF \ -DRDK_SWIG_STATIC=OFF \ -DRDK_BUILD_THREADSAFE_SSS=ON \ @@ -54,8 +54,8 @@ build: -DCMAKE_INCLUDE_PATH="$WASM_LIBRARY_DIR/include" \ -DCMAKE_LIBRARY_PATH="$WASM_LIBRARY_DIR/lib" - emmake make -j 2 - emmake make -j 2 install + emmake make -j ${PYODIDE_JOBS:-3} + emmake make -j ${PYODIDE_JOBS:-3} install about: home: https://github.com/rdkit/rdkit From cca32630a52e485dbfd294158b9294e632ec10ab Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 18:05:31 +0100 Subject: [PATCH 03/14] Proper boost fix --- packages/boost-python/meta.yaml | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/packages/boost-python/meta.yaml b/packages/boost-python/meta.yaml index 8d7122b2..dc9325c9 100644 --- a/packages/boost-python/meta.yaml +++ b/packages/boost-python/meta.yaml @@ -29,7 +29,8 @@ build: # https://github.com/boostorg/container/issues/276 sed -i 's/#if defined(BOOST_HAS_PTHREADS)/#if 1/' ./boost/container/detail/thread_mutex.hpp - ./b2 variant=release toolset=clang-emscripten link=static threading=single --disable-icu \ + ./b2 variant=release toolset=clang-emscripten link=static threading=single + address-model=32 --disable-icu \ cxxflags="$SIDE_MODULE_CXXFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ cflags="$SIDE_MODULE_CFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ linkflags="-fpic $SIDE_MODULE_LDFLAGS" \ @@ -37,11 +38,6 @@ build: --layout=system -j"${PYODIDE_JOBS:-3}" --prefix=${INSTALL_DIR} \ -d2 install - # Work around another boost installation issue: - # https://github.com/boostorg/boost_install/issues/82 - sed -i 's/CMAKE_SIZEOF_VOID_P EQUAL 4/CMAKE_SIZEOF_VOID_P EQUAL 8/' \ - $INSTALL_DIR/lib/cmake/boost_*/libboost_*-variant-*.cmake - about: home: https://www.boost.org/ summary: Free peer-reviewed portable C++ source libraries. From daa90d9109dcd3a4a049c901c187afee28c7706c Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 18:16:56 +0100 Subject: [PATCH 04/14] Fix syntax (typo) --- packages/boost-python/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/boost-python/meta.yaml b/packages/boost-python/meta.yaml index dc9325c9..fecf4537 100644 --- a/packages/boost-python/meta.yaml +++ b/packages/boost-python/meta.yaml @@ -29,7 +29,7 @@ build: # https://github.com/boostorg/container/issues/276 sed -i 's/#if defined(BOOST_HAS_PTHREADS)/#if 1/' ./boost/container/detail/thread_mutex.hpp - ./b2 variant=release toolset=clang-emscripten link=static threading=single + ./b2 variant=release toolset=clang-emscripten link=static threading=single \ address-model=32 --disable-icu \ cxxflags="$SIDE_MODULE_CXXFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ cflags="$SIDE_MODULE_CFLAGS -fwasm-exceptions -DBOOST_SP_DISABLE_THREADS=1" \ From 83ff385609574a0204112dc749a420f4f3a93686 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 18:36:07 +0100 Subject: [PATCH 05/14] More rdkit tweaking --- packages/rdkit/meta.yaml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 09d965c2..8db0a84c 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -22,6 +22,9 @@ build: echo '============================================' find $INSTALL_DIR echo '============================================' + + wget https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.tar.gz && tar -zxvf eigen-3.4.0.tar.gz + emcmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ -DCMAKE_BUILD_TYPE=Release \ -DRDK_INSTALL_INTREE=ON \ @@ -47,6 +50,10 @@ build: -DBoost_LIBRARY_DIR=$WASM_LIBRARY_DIR/lib \ -DBoost_NO_SYSTEM_PATHS=ON \ -DRDK_BOOST_PYTHON3_NAME=python$PYMAJOR.$PYMINOR \ + -DRDK_USE_BOOST_IOSTREAMS=OFF \ + -DRDK_USE_BOOST_SERIALIZATION=OFF \ + -DRDK_USE_BOOST_STACKTRACE=OFF \ + -DEIGEN3_INCLUDE_DIR=$PWD/eigen-3.4.1 \ -DPython3_INCLUDE_DIRS=$PYTHONINCLUDE \ -DPython3_EXECUTABLE=python$PYMAJOR.$PYMINOR \ -DPython3_LIBRARY=$HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR.a \ From b9ef3bff93d702282171f6990ecdc3ef38021352 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 22:37:21 +0100 Subject: [PATCH 06/14] Turn freetype off, fix include paths --- packages/rdkit/meta.yaml | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 8db0a84c..16472419 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -29,23 +29,23 @@ build: -DCMAKE_BUILD_TYPE=Release \ -DRDK_INSTALL_INTREE=ON \ -DRDK_INSTALL_STATIC_LIBS=ON \ - -DRDK_BUILD_CPP_TESTS=ON \ - -DRDK_BUILD_PYTHON_WRAPPERS=ON \ + -DRDK_BUILD_AVALON_SUPPORT=ON \ + -DRDK_BUILD_CAIRO_SUPPORT=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ - -DRDK_BUILD_MAEPARSER_SUPPORT=ON \ - -DRDK_OPTIMIZE_POPCNT=ON \ - -DRDK_BUILD_TEST_GZIP=ON \ + -DRDK_BUILD_CPP_TESTS=ON \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ - -DRDK_BUILD_AVALON_SUPPORT=ON \ -DRDK_BUILD_INCHI_SUPPORT=ON \ - -DRDK_BUILD_YAEHMOP_SUPPORT=ON \ - -DRDK_BUILD_XYZ2MOL_SUPPORT=ON \ - -DRDK_BUILD_CAIRO_SUPPORT=OFF \ + -DRDK_BUILD_MAEPARSER_SUPPORT=ON \ + -DRDK_BUILD_PYTHON_WRAPPERS=ON \ -DRDK_BUILD_SWIG_WRAPPERS=OFF \ + -DRDK_BUILD_TEST_GZIP=ON \ + -DRDK_BUILD_XYZ2MOL_SUPPORT=ON \ + -DRDK_BUILD_YAEHMOP_SUPPORT=ON \ -DRDK_SWIG_STATIC=OFF \ -DRDK_BUILD_THREADSAFE_SSS=ON \ -DRDK_TEST_MULTITHREADED=ON \ -DRDK_BUILD_CFFI_LIB=ON \ + -DRDK_BUILD_FREETYPE_SUPPORT=OFF \ -DBoost_INCLUDE_DIR=$WASM_LIBRARY_DIR/include \ -DBoost_LIBRARY_DIR=$WASM_LIBRARY_DIR/lib \ -DBoost_NO_SYSTEM_PATHS=ON \ @@ -54,10 +54,10 @@ build: -DRDK_USE_BOOST_SERIALIZATION=OFF \ -DRDK_USE_BOOST_STACKTRACE=OFF \ -DEIGEN3_INCLUDE_DIR=$PWD/eigen-3.4.1 \ - -DPython3_INCLUDE_DIRS=$PYTHONINCLUDE \ + -DPython3_INCLUDE_DIR=$PYTHONINCLUDE \ + -DPython3_NumPy_INCLUDE_DIR=$NUMPY_INCLUDE_DIR \ -DPython3_EXECUTABLE=python$PYMAJOR.$PYMINOR \ -DPython3_LIBRARY=$HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR.a \ - -DPYTHON3_NUMPY_INCLUDE_DIRS=$NUMPY_INCLUDE_DIR \ -DCMAKE_INCLUDE_PATH="$WASM_LIBRARY_DIR/include" \ -DCMAKE_LIBRARY_PATH="$WASM_LIBRARY_DIR/lib" From 035209600735da4531a1033132d1d8c0210df37f Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Tue, 3 Mar 2026 22:53:23 +0100 Subject: [PATCH 07/14] fix eigen version --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 16472419..585bdcaf 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -23,7 +23,7 @@ build: find $INSTALL_DIR echo '============================================' - wget https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.tar.gz && tar -zxvf eigen-3.4.0.tar.gz + wget https://gitlab.com/libeigen/eigen/-/archive/3.4.1/eigen-3.4.1.tar.gz && tar -zxvf eigen-3.4.1.tar.gz emcmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ -DCMAKE_BUILD_TYPE=Release \ From 6f89dd5bb22cb417cdc14145215faf5b96056915 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 10:28:44 +0100 Subject: [PATCH 08/14] Try more static --- packages/rdkit/meta.yaml | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 585bdcaf..d06bdfba 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -19,9 +19,6 @@ build: script: | export INSTALL_DIR=${WASM_LIBRARY_DIR} export NUMPY_INCLUDE_DIR="$HOSTINSTALLDIR/lib/python$PYMAJOR.$PYMINOR/site-packages/numpy/_core/include/" - echo '============================================' - find $INSTALL_DIR - echo '============================================' wget https://gitlab.com/libeigen/eigen/-/archive/3.4.1/eigen-3.4.1.tar.gz && tar -zxvf eigen-3.4.1.tar.gz @@ -29,6 +26,7 @@ build: -DCMAKE_BUILD_TYPE=Release \ -DRDK_INSTALL_INTREE=ON \ -DRDK_INSTALL_STATIC_LIBS=ON \ + -DRDK_BUILD_STATIC_LIBS_ONLY=ON \ -DRDK_BUILD_AVALON_SUPPORT=ON \ -DRDK_BUILD_CAIRO_SUPPORT=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ @@ -46,10 +44,6 @@ build: -DRDK_TEST_MULTITHREADED=ON \ -DRDK_BUILD_CFFI_LIB=ON \ -DRDK_BUILD_FREETYPE_SUPPORT=OFF \ - -DBoost_INCLUDE_DIR=$WASM_LIBRARY_DIR/include \ - -DBoost_LIBRARY_DIR=$WASM_LIBRARY_DIR/lib \ - -DBoost_NO_SYSTEM_PATHS=ON \ - -DRDK_BOOST_PYTHON3_NAME=python$PYMAJOR.$PYMINOR \ -DRDK_USE_BOOST_IOSTREAMS=OFF \ -DRDK_USE_BOOST_SERIALIZATION=OFF \ -DRDK_USE_BOOST_STACKTRACE=OFF \ @@ -61,6 +55,11 @@ build: -DCMAKE_INCLUDE_PATH="$WASM_LIBRARY_DIR/include" \ -DCMAKE_LIBRARY_PATH="$WASM_LIBRARY_DIR/lib" + # -DBoost_INCLUDE_DIR=$WASM_LIBRARY_DIR/include \ + # -DBoost_LIBRARY_DIR=$WASM_LIBRARY_DIR/lib \ + # -DBoost_NO_SYSTEM_PATHS=ON \ + # -DRDK_BOOST_PYTHON3_NAME=python$PYMAJOR.$PYMINOR \ + emmake make -j ${PYODIDE_JOBS:-3} emmake make -j ${PYODIDE_JOBS:-3} install From 132932e0031424d8e56a165f38614cff63924482 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 16:09:04 +0100 Subject: [PATCH 09/14] Try static build workaround --- packages/rdkit/meta.yaml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index d06bdfba..f7ef2ab5 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -22,6 +22,9 @@ build: wget https://gitlab.com/libeigen/eigen/-/archive/3.4.1/eigen-3.4.1.tar.gz && tar -zxvf eigen-3.4.1.tar.gz + sed -i 's/OR RDK_BUILD_MINIMAL_LIB)/OR EMSCRIPTEN OR RDK_BUILD_MINIMAL_LIB)/' \ + CMakeLists.txt + emcmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ -DCMAKE_BUILD_TYPE=Release \ -DRDK_INSTALL_INTREE=ON \ From 365ef91fc0aa76ea03d672eb1064ef131e8239b5 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 17:22:55 +0100 Subject: [PATCH 10/14] Turn off INCHI-API for now --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index f7ef2ab5..17db5d1e 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -35,7 +35,7 @@ build: -DRDK_BUILD_COORDGEN_SUPPORT=ON \ -DRDK_BUILD_CPP_TESTS=ON \ -DRDK_BUILD_FREESASA_SUPPORT=ON \ - -DRDK_BUILD_INCHI_SUPPORT=ON \ + -DRDK_BUILD_INCHI_SUPPORT=OFF \ -DRDK_BUILD_MAEPARSER_SUPPORT=ON \ -DRDK_BUILD_PYTHON_WRAPPERS=ON \ -DRDK_BUILD_SWIG_WRAPPERS=OFF \ From bbe0a01a4a81148b1651dbcc570cd545f5396d2f Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 18:36:13 +0100 Subject: [PATCH 11/14] Turn off Avalon --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 17db5d1e..1610b5bb 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -30,7 +30,7 @@ build: -DRDK_INSTALL_INTREE=ON \ -DRDK_INSTALL_STATIC_LIBS=ON \ -DRDK_BUILD_STATIC_LIBS_ONLY=ON \ - -DRDK_BUILD_AVALON_SUPPORT=ON \ + -DRDK_BUILD_AVALON_SUPPORT=OFF \ -DRDK_BUILD_CAIRO_SUPPORT=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ -DRDK_BUILD_CPP_TESTS=ON \ From d22cc4e79a190afbae2d1c1ca0aac339d99f24d1 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 20:16:04 +0100 Subject: [PATCH 12/14] Disable freesasa --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 1610b5bb..545e7e92 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -34,7 +34,7 @@ build: -DRDK_BUILD_CAIRO_SUPPORT=OFF \ -DRDK_BUILD_COORDGEN_SUPPORT=ON \ -DRDK_BUILD_CPP_TESTS=ON \ - -DRDK_BUILD_FREESASA_SUPPORT=ON \ + -DRDK_BUILD_FREESASA_SUPPORT=OFF \ -DRDK_BUILD_INCHI_SUPPORT=OFF \ -DRDK_BUILD_MAEPARSER_SUPPORT=ON \ -DRDK_BUILD_PYTHON_WRAPPERS=ON \ From 32b40ed97e14a2c4877850d272febd99ca1e441a Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Wed, 4 Mar 2026 22:40:10 +0100 Subject: [PATCH 13/14] Disable coordgen --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 545e7e92..20b17020 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -32,7 +32,7 @@ build: -DRDK_BUILD_STATIC_LIBS_ONLY=ON \ -DRDK_BUILD_AVALON_SUPPORT=OFF \ -DRDK_BUILD_CAIRO_SUPPORT=OFF \ - -DRDK_BUILD_COORDGEN_SUPPORT=ON \ + -DRDK_BUILD_COORDGEN_SUPPORT=OFF \ -DRDK_BUILD_CPP_TESTS=ON \ -DRDK_BUILD_FREESASA_SUPPORT=OFF \ -DRDK_BUILD_INCHI_SUPPORT=OFF \ From 95c5b98e4e207943cef9d88ac6245dd7e9105995 Mon Sep 17 00:00:00 2001 From: Francois-Xavier Coudert Date: Fri, 6 Mar 2026 11:24:53 +0100 Subject: [PATCH 14/14] Disable YAeHMOP --- packages/rdkit/meta.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/packages/rdkit/meta.yaml b/packages/rdkit/meta.yaml index 20b17020..ac7111be 100644 --- a/packages/rdkit/meta.yaml +++ b/packages/rdkit/meta.yaml @@ -41,7 +41,7 @@ build: -DRDK_BUILD_SWIG_WRAPPERS=OFF \ -DRDK_BUILD_TEST_GZIP=ON \ -DRDK_BUILD_XYZ2MOL_SUPPORT=ON \ - -DRDK_BUILD_YAEHMOP_SUPPORT=ON \ + -DRDK_BUILD_YAEHMOP_SUPPORT=OFF \ -DRDK_SWIG_STATIC=OFF \ -DRDK_BUILD_THREADSAFE_SSS=ON \ -DRDK_TEST_MULTITHREADED=ON \