A collection of chemoinformatics and machine-learning software written in C++ and Python
Project description
RDKit Python platform wheels
Dockerfile and script to build RDKit Python wheels for Linux using manylinux.
Versions:
- Linux: Python >= 3.6 and glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...)
Install RDKit using pip
pip install rdkit-pypi
python -c "from rdkit import Chem"
Build wheels locally (works only for Linux)
cibuildwheel uses patchelf (apt install patchelf)
git clone https://github.com/kuelumbus/rdkit_platform_wheels.git
cd rdkit_platform_wheels
python3.8 -m pip install cibuildwheel
CIBW_BUILD_VERBOSITY=1 CIBW_MANYLINUX_X86_64_IMAGE=manylinux2014 CIBW_BEFORE_BUILD_LINUX="bash pre_linux.sh" cibuildwheel --platform linux --output-dir wheelhouse
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