Add rdkit package

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 : <archiver>emar <ranlib>emranlib <linker>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

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