Adding cuik-molmaker

recipes/cuik-molmaker/bld.bat

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+@echo off
+REM Get Python version from conda-build environment (e.g., 3.11, 3.12, 3.13)
+set PYTHON_VERSION=%PY_VER%
+
+set CUIKMOLMAKER_CXX11_ABI=ON
+
+REM Validate RDKit version format (year.minor.patch)
+echo RDKIT_VERSION=%RDKIT_VERSION%
+echo PYTHON_VERSION=%PYTHON_VERSION%
+
+echo CONDA_PREFIX:
+echo %CONDA_PREFIX%
+echo BUILD_PREFIX:
+echo %BUILD_PREFIX%
+
+REM Build C++ extension
+%PYTHON% setup.py build_ext --inplace
+if errorlevel 1 exit 1
+
+REM Set the wheel directory
+set WHL_DIR=cm_py%PYTHON_VERSION%_rdkit-%RDKIT_VERSION%_dist
+
+REM Build wheel
+%PYTHON% setup.py bdist_wheel --dist-dir %WHL_DIR%
+
+for %%f in ("%WHL_DIR%\*.whl") do (
+    set "WHL_FILE=%%f"
+    goto found_whl
+)
+
+:found_whl
+%PYTHON% -m pip install --no-deps --no-build-isolation --prefix=%PREFIX% "%WHL_FILE%"
+if errorlevel 1 exit 1
+
+
+echo PREFIX:
+echo %PREFIX%
+

recipes/cuik-molmaker/build.sh

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+# Get Python version from conda-build environment (e.g., 3.11, 3.12, 3.13)
+export PYTHON_VERSION=${PY_VER}
+
+CXX11_ABI="ON"
+
+# Validate RDKit version format (year.minor.patch)
+if [[ ! $RDKIT_VERSION =~ ^[0-9]{4}\.[0-9]+\.[0-9]+$ ]]; then
+    echo "Error: RDKit version must be in the format: year.minor.patch (e.g., 2023.3.4)"
+    exit 1
+fi
+
+# Validate Python version
+if [[ ! $PYTHON_VERSION =~ ^[0-9]+\.[0-9]+$ ]]; then
+    echo "Error: Python version must be in the format: year.minor (e.g., 3.11)"
+    exit 1
+fi
+
+echo "CONDA_PREFIX:"
+echo "${CONDA_PREFIX}"
+echo "BUILD_PREFIX:"
+echo "${BUILD_PREFIX}"
+set -x
+
+# Hack for RDkit expecting things in python3.9 folder
+# ln -s $CONDA_PREFIX/lib/python$PYTHON_VERSION $CONDA_PREFIX/lib/python3.9
+# ln -s $CONDA_PREFIX/include/python$PYTHON_VERSION $CONDA_PREFIX/include/python3.9
+
+# Build C++ extension
+RDKIT_VERSION=${RDKIT_VERSION}  PYTHON_VERSION=${PYTHON_VERSION} CUIKMOLMAKER_CXX11_ABI=${CXX11_ABI} $PYTHON setup.py build_ext --inplace
+
+# Set the wheel directory
+export WHL_DIR=cm_py${PYTHON_VERSION}_rdkit-${RDKIT_VERSION}_dist
+
+# Build wheel
+RDKIT_VERSION=${RDKIT_VERSION}   PYTHON_VERSION=${PYTHON_VERSION} CUIKMOLMAKER_CXX11_ABI=${CXX11_ABI} $PYTHON setup.py bdist_wheel --dist-dir ${WHL_DIR}
+
+# Install the package from the dist directory
+$PYTHON -m pip install --no-deps --no-build-isolation --prefix=$PREFIX ${WHL_DIR}/*.whl
+
+echo "PREFIX:"
+echo "${PREFIX}"
+# $PYTHON -c "import cuik_molmaker; print(cuik_molmaker.__file__)"
+set +x

recipes/cuik-molmaker/conda_build_config.yaml

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+rdkit:
+    - 2025.03.5
+    - 2025.03.6
+    - 2025.09.1

recipes/cuik-molmaker/meta.yaml

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+{% set name = "cuik_molmaker" %}
+{% set version = "0.2" %}
+{% set rdkit_version = rdkit %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/NVIDIA-Digital-Bio/cuik-molmaker/archive/refs/tags/v0.2.tar.gz
+  sha256: c137442f06af5f195efe7a916aefae065c8c52b40ae8e028a5bcd672b75c5fe8
+
+build:
+  script_env:
+    - RDKIT_VERSION={{ rdkit_version }}
+  number: 0
+  missing_dso_whitelist:  # [win]
+    - $RPATH/cuik_molmaker_core.dll  # [win]
+
+requirements:
+  build:
+    - {{ stdlib("c") }}
+    - {{ compiler('cxx') }}
+    - cmake  # using CMake
+    - make   # [unix]
+    - ninja  # [win]
+    - cross-python_{{ target_platform }}  # [build_platform != target_platform]
+    - python
+  host:
+    - cross-python_{{ target_platform }}  # [build_platform != target_platform]
+    - python
+    - numpy >=1.23
+    - setuptools >=80.0.0
+    - pip
+    - eigen
+    - librdkit-dev {{ rdkit_version }}
+    - rdkit {{ rdkit_version }}
+    - pybind11 >=2.13
+    - libboost-devel
+    - libboost-python-devel
+  run:
+    - python
+    - setuptools >=80.0.0
+    - librdkit {{ rdkit_version }}
+    - rdkit {{ rdkit_version }}
+
+test:
+  imports:
+    - cuik_molmaker
+  requires:
+    - pip
+    - pytest
+    - scipy
+    - numpy
+  source_files:
+    - tests/python/
+    - tests/data/
+  commands:
+    - pip check
+    - python -c "import cuik_molmaker; print('Listing all atom onehot features:');  print(cuik_molmaker.list_all_atom_onehot_features())"
+    - pytest -s tests/python/
+
+about:
+  home: https://github.com/NVIDIA-Digital-Bio/cuik-molmaker
+  summary: 'C++/python module for featurizing molecules'
+  description: |
+    cuik-molmaker is a specialized package designed for molecular featurization,
+    converting chemical structures into formats that can be effectively used as 
+    inputs for deep learning models, particularly graph neural networks (GNNs).
+  license: Apache-2.0
+  license_family: Apache
+  license_file: LICENSE/License.txt
+  license_url: https://github.com/NVIDIA-Digital-Bio/cuik-molmaker/blob/main/LICENSE/License.txt
+  doc_url: https://github.com/NVIDIA-Digital-Bio/cuik-molmaker/blob/main/README.md
+  dev_url: https://github.com/NVIDIA-Digital-Bio/cuik-molmaker
+
+extra:
+  recipe-maintainers:
+    - sveccham