🔥 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.
1 maintainer
Metadata
1 maintainer
Release files for rdkit-pypi 2022.9.5
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
Total release size: 608.2 MB
Release files / rdkit_pypi-2022.9.5-cp311-cp311-win_amd64.whl
| Download URL | rdkit_pypi-2022.9.5-cp311-cp311-win_amd64.whl |
|---|---|
| Size | 20.5 MB |
| Tags | CPython 3.11 Windows x86-64 |
|
SHA-256 checksum How to use checksums |
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|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 29.4 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ x86-64 |
|
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | rdkit_pypi-2022.9.5-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 28.6 MB |
| Tags | CPython 3.11 Linux glibc 2.17+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | rdkit_pypi-2022.9.5-cp311-cp311-macosx_11_0_arm64.whl |
|---|---|
| Size | 23.1 MB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp311-cp311-macosx_10_9_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp311-cp311-macosx_10_9_x86_64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | CPython 3.11 macOS 10.9+ x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp310-cp310-win_amd64.whl
| Download URL | rdkit_pypi-2022.9.5-cp310-cp310-win_amd64.whl |
|---|---|
| Size | 20.5 MB |
| Tags | CPython 3.10 Windows x86-64 |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 29.4 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ x86-64 |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | rdkit_pypi-2022.9.5-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 28.6 MB |
| Tags | CPython 3.10 Linux glibc 2.17+ ARM64 |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
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Release files / rdkit_pypi-2022.9.5-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | rdkit_pypi-2022.9.5-cp310-cp310-macosx_11_0_arm64.whl |
|---|---|
| Size | 23.1 MB |
| Tags | CPython 3.10 macOS 11.0+ ARM64 |
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No |
| Uploaded via |
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|
Release files / rdkit_pypi-2022.9.5-cp310-cp310-macosx_10_9_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp310-cp310-macosx_10_9_x86_64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | CPython 3.10 macOS 10.9+ x86-64 |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp39-cp39-win_amd64.whl
| Download URL | rdkit_pypi-2022.9.5-cp39-cp39-win_amd64.whl |
|---|---|
| Size | 20.5 MB |
| Tags | CPython 3.9 Windows x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 29.4 MB |
| Tags | CPython 3.9 Linux glibc 2.17+ x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | rdkit_pypi-2022.9.5-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 28.6 MB |
| Tags | CPython 3.9 Linux glibc 2.17+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp39-cp39-macosx_11_0_arm64.whl
| Download URL | rdkit_pypi-2022.9.5-cp39-cp39-macosx_11_0_arm64.whl |
|---|---|
| Size | 23.1 MB |
| Tags | CPython 3.9 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp39-cp39-macosx_10_9_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp39-cp39-macosx_10_9_x86_64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | CPython 3.9 macOS 10.9+ x86-64 |
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SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
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Release files / rdkit_pypi-2022.9.5-cp38-cp38-win_amd64.whl
| Download URL | rdkit_pypi-2022.9.5-cp38-cp38-win_amd64.whl |
|---|---|
| Size | 20.5 MB |
| Tags | CPython 3.8 Windows x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 29.4 MB |
| Tags | CPython 3.8 Linux glibc 2.17+ x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | rdkit_pypi-2022.9.5-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 28.6 MB |
| Tags | CPython 3.8 Linux glibc 2.17+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp38-cp38-macosx_11_0_arm64.whl
| Download URL | rdkit_pypi-2022.9.5-cp38-cp38-macosx_11_0_arm64.whl |
|---|---|
| Size | 23.1 MB |
| Tags | CPython 3.8 macOS 11.0+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp38-cp38-macosx_10_9_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp38-cp38-macosx_10_9_x86_64.whl |
|---|---|
| Size | 24.8 MB |
| Tags | CPython 3.8 macOS 10.9+ x86-64 |
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No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp37-cp37m-win_amd64.whl
| Download URL | rdkit_pypi-2022.9.5-cp37-cp37m-win_amd64.whl |
|---|---|
| Size | 20.5 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc Windows x86-64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 29.2 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc Linux glibc 2.17+ x86-64 |
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SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | rdkit_pypi-2022.9.5-cp37-cp37m-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 28.5 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc Linux glibc 2.17+ ARM64 |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.1
|
Release files / rdkit_pypi-2022.9.5-cp37-cp37m-macosx_10_9_x86_64.whl
| Download URL | rdkit_pypi-2022.9.5-cp37-cp37m-macosx_10_9_x86_64.whl |
|---|---|
| Size | 24.7 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc macOS 10.9+ x86-64 |
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Security for rdkit-pypi 2022.9.5
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