Project: rdkit-pypi
A collection of chemoinformatics and machine-learning software written in C++ and Python
Project Details
- Latest version
- 2022.9.5
- Home Page
- https://github.com/kuelumbus/rdkit-pypi
- PyPI Page
- https://pypi.org/project/rdkit-pypi/
Project Popularity
- PageRank
- 0.00216131036790753
- Number of downloads
- 130823
🔥 RDKit Python Wheels
This repository holds the code to build RDKit platform wheels for Linux, macOS, and Windows on Github Action and Circle CI. The wheels contain the compiled platform-specific dynamic libraries (*.so, *.dylib, and *.dll) and are available at PyPI. RDKit can easily be installed using
pip install rdkit
NOTE: Older versions of RDKit might be available at the rdkit-pypi PyPI repository (pip install rdkit-pypi). rdkit-pypi is the old name of this project at PyPI. Future RDKit versions will be available at the rdkit PyPI repository. Please update your dependencies, i.e., change rdkit-pypi to rdkit.
Please open an issue if you find something missing or not working as expected.
Available Builds
| OS | Arch | Bit | Conditions | 3.7 | 3.8 | 3.9 | 3.10 | 3.11 | CI |
|---|---|---|---|---|---|---|---|---|---|
| Linux | intel | 64 | glibc >= 2.17 (e.g., Ubuntu 16.04+, CentOS 6+, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| Linux | aarch64 | 64 | glibc >= 2.17 (e.g., Raspberry Pi, ...) | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI |
| macOS | intel | 64 | >= macOS-11 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
| macOS | armv8 | 64 | >= macOS-11 (M1 hardware) | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions | |
| Windows | intel | 64 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |
Installation
PIP
python -m pip install rdkit
python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
Poetry
poetry add rdkit
poetry run python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"
Local builds on Linux
cibuildwheel requires patchelf (apt install patchelf)
python3 -m pip install cibuildwheel
git clone https://github.com/kuelumbus/rdkit-pypi.git
cd rdkit-pypi
CIBW_BUILD=cp37-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
Replace cp37-manylinux_x86_64 with cp38-manylinux_x86_64, cp39-manylinux_x86_64, cp310-manylinux_x86_64, or cp311-manylinux_x86_64 to build for different Python versions.