A collection of chemoinformatics and machine-learning software written in C++ and Python
Project description
🔥 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 | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | 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=cp38-manylinux_x86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml
Replace cp38-manylinux_x86_64
with cp39-manylinux_x86_64
, cp310-manylinux_x86_64
, cp311-manylinux_x86_64
, or cp312-manylinux_x86_64
to build for different Python versions.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distributions
Built Distributions
Hashes for rdkit-2023.9.1-cp312-cp312-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 2002c7555e595113ae25c38c13bb7acccd231793138e55cedf19cd894b9a23e0 |
|
MD5 | 16568abf2ec5394c01525dc3a64f51bb |
|
BLAKE2b-256 | f94ec25a20d771fc5b1375342d51441db79b122504a417bf81735c7cc0fe76c5 |
Hashes for rdkit-2023.9.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | dd548ab0c6690caf2e0012db9b74f98a46b057476f8f5bfe4029dacbf6e9ae58 |
|
MD5 | 9bd0006c445954bf239e9b985d1af1ea |
|
BLAKE2b-256 | cb65669e1d25cad0c9deb9908427ad3e9c99ba421d8eb6f4b47a2ca58d11352f |
Hashes for rdkit-2023.9.1-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 5e25424d5b7a8b965e485ae2f28a075f739dca1619b073c3acd3d0af06af602e |
|
MD5 | e9427643bab0317f05682bc010367a25 |
|
BLAKE2b-256 | e2a2f533471268b54c9ac37cc9af7b447e8ab8e51d2479ddae973e4f0de4cb5a |
Hashes for rdkit-2023.9.1-cp312-cp312-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | a06f43ee9c3126ccb7f803f6f3c774f7ab461bc2d65a5c9b1b6fe0b0c6e84cca |
|
MD5 | a3f8d88d3d527561d703b1726f4ef592 |
|
BLAKE2b-256 | 0343da1a20a2b285fa0ba1a6779fef8b78b49eb84bfa5c7ffe8b0b3a54e5631f |
Hashes for rdkit-2023.9.1-cp312-cp312-macosx_10_13_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3c9d713460a68ffcd917ab1b6ec6b67ab04cb3dabf56688a1a2c8a0cf5a60edc |
|
MD5 | 248f590dc3835833e622ffe28c11480c |
|
BLAKE2b-256 | 17adec7ed8d41f9013d65033c951b4a0b79b08d63c9a0d96fe534a449a82ab54 |
Hashes for rdkit-2023.9.1-cp311-cp311-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 8ca461da7caf47892d90160dc2446e46f6c5e2d1eeb91c9abf0b6e81d10f5ea5 |
|
MD5 | 89434677556f88747d371d8f4206fab1 |
|
BLAKE2b-256 | 6262adfccc94c46faf8a16851722d395917a661599da7884ef709fc626565595 |
Hashes for rdkit-2023.9.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 075449d53011cebec1ed46d5b160a17ee6e1f9a1f933205215e3c52ad08fc33f |
|
MD5 | 8aca2b504e946c9d846933c5dde5a599 |
|
BLAKE2b-256 | 684edcb72d55678b946ce5e066aa0564f921c70c06c3f7802d9f5325727b8824 |
Hashes for rdkit-2023.9.1-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3fc471085e671e484b08d9417edbbcf93e5d22b46a42291deb1a3f47caada13c |
|
MD5 | 5b97d88a46cbae146496fe5cb7e0bf6f |
|
BLAKE2b-256 | 949fd5f52c4e78a61f9545af0fc3054b5ab2f5e359f5e98a9d58d0dbc914b438 |
Hashes for rdkit-2023.9.1-cp311-cp311-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f30df21779ec6e06c4ddbd22d11db23d85fd8c1c0c5f998c920f1ac673531e01 |
|
MD5 | 4a51cd6b840e8c4d2e0388ce09c8ffe6 |
|
BLAKE2b-256 | c6bf527c42527315dc6c6bb685dbbeec983d89512da910d25bb7c94b0d28f8d1 |
Hashes for rdkit-2023.9.1-cp311-cp311-macosx_10_13_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 94bbac5c8ef729e973650f4e14e309a8b50fa6d61815d4edaabf5d3087cab19f |
|
MD5 | 6bcaad083892f5e92bd864db73934ee2 |
|
BLAKE2b-256 | ed9ae3c1d7c0783beda0b3e925f53110066b660f25098b53d50cc2039904b829 |
Hashes for rdkit-2023.9.1-cp310-cp310-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 036e921ae0832cb39cc20a9cdb073f16b19c7b2d89bf8c4a4e66b2572f08445c |
|
MD5 | c49c487ed0d8330638d93b2da8174736 |
|
BLAKE2b-256 | 6404dea425203e8cd8b48b45d849bc79cbb057c28350ea46558e0c54be7c6126 |
Hashes for rdkit-2023.9.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ca6018c870537cf8aa83bd2d55d4a869772987dade3d19259174c7e2f2408aab |
|
MD5 | f7c8f0b3376faebfff8e9c50dc0e382e |
|
BLAKE2b-256 | c80dc6ec01f5ff185ea6df1743a7db873eef7a53c4afa4e3afe56a53d459653a |
Hashes for rdkit-2023.9.1-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 795d278c8a175a142c7ac073f2fe7dd897b9cccf9a84b6f859c0054a25e746a5 |
|
MD5 | f2c62bbb57f5e288b7b9202510b0bb08 |
|
BLAKE2b-256 | 745fb2bf77aecec55ecd6d21a8a627b8858ffed85b95066afaac8e742e63ff77 |
Hashes for rdkit-2023.9.1-cp310-cp310-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e73c02f760798a0baac7ffe17b19fd3b100026c4f3ac217ead7aac22b6e52268 |
|
MD5 | 5f30bf1ce3d4e28e90ad7c5ff796463a |
|
BLAKE2b-256 | 6a0d399baf2f10bcde9dab4b1ab51c5f4f7e80c9a3354a7291918ac941ad8272 |
Hashes for rdkit-2023.9.1-cp310-cp310-macosx_10_13_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | eb17cb07e49ddbd338512a9548b4b7dcdec01d06d037005d8370ae47363af975 |
|
MD5 | 990ad70c67da0b80bfd134d4c1f23522 |
|
BLAKE2b-256 | 30f9cb8e25212149037a1108460f9ee02d8375ea1ce2eeed9541e9a614f86aeb |
Hashes for rdkit-2023.9.1-cp39-cp39-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | a09eba04622cfbb4f26814b8335824ffec10a5dc1407a10278ed6d313b04cb86 |
|
MD5 | 9847af2092158915ee96f1147d8ecb77 |
|
BLAKE2b-256 | 3501cbb05f7262f8a5269a50cc79e637a874dd98096bab98ff26a268b31e118a |
Hashes for rdkit-2023.9.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | f5bab7ca08b5be0ab74a3a111b874a8979daddacb40188711b5c0f1f2a2efe5f |
|
MD5 | e44c7903b43727509d6fe8d6fa0ddf34 |
|
BLAKE2b-256 | 7bb5a10e92b8823365bef13d98673643a880548e7937ec5190fe9d77e919eed5 |
Hashes for rdkit-2023.9.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 1555e0a239b05ebaaeb48a3d67396fcab3757b1378347bdce2d0d7a94375357b |
|
MD5 | 6720d74f329071bcde812950feb14735 |
|
BLAKE2b-256 | af06aefd76f1aa5206d863ffa1a06fbb6b856bd8e602ae56b40039b7d7c0623a |
Hashes for rdkit-2023.9.1-cp39-cp39-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | aeb85fb01d69b2a8509c66688c1b13c31a9ed30ddc9a4ed292fb513ff34d4a85 |
|
MD5 | 59518a908eaa86ee3caed73875b42804 |
|
BLAKE2b-256 | cc50e8fac35d9c35b1ba87298d595b6353ad9045be5bc95153a3961dade46523 |
Hashes for rdkit-2023.9.1-cp39-cp39-macosx_10_13_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ad4f6344b89940e85601eaeb98d36523775ef9fc59ce9446d78dc40ba9ee030b |
|
MD5 | 8c00881155ad985f22cf85203917ab79 |
|
BLAKE2b-256 | 6cfd69d302c80a33bef45ecce5381eebd1d5cdede1ce68723744346b4efb5630 |
Hashes for rdkit-2023.9.1-cp38-cp38-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ac6ddb1b7462e2cf18671610240e7bb65e39506172c6c8e3276a675fd64fb8d7 |
|
MD5 | 73390f191bb0efe1e54afd0007c22b32 |
|
BLAKE2b-256 | 95e0ff55dc672e9529da95de52833af476b070c75213771740468c155325969a |
Hashes for rdkit-2023.9.1-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 54232b1a2577a636e2d374a009814345448acbbaf0972f34624e26229f1b54cb |
|
MD5 | 776847226b7e246ae5b304bbd0d27f7c |
|
BLAKE2b-256 | 6b344141c233ca567d949c616154b99f632d35efe4f423aae1cc5b9a6b6e6621 |
Hashes for rdkit-2023.9.1-cp38-cp38-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 17e37df513b73d29c17058b062a2023aa8a68056f2dced2b697e5cd60c385c4d |
|
MD5 | 5221f69eb8c6f1c2746537ba81dedefa |
|
BLAKE2b-256 | c259c4af565cae1ebf06559c0fe3fd210a816d3399c4897007eccdff877222cf |
Hashes for rdkit-2023.9.1-cp38-cp38-macosx_11_0_arm64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 0f4a040ae71c2a26653a55e270968d762ca8019909cc80524f032985b3be39b0 |
|
MD5 | 2575b8cdfc8b1ddb6e04833196b08588 |
|
BLAKE2b-256 | fb918ac1919350b5725dc3d13f44fff77e86ba7a7ed2bef98bec6cc8a9971c54 |
Hashes for rdkit-2023.9.1-cp38-cp38-macosx_10_13_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | b069106f0b8081e07a20c7c03754893efca95ba33ecadabc58a91f3d23e2c857 |
|
MD5 | 2047b06255b24b91bdd0ac2eff86a8c0 |
|
BLAKE2b-256 | 1d23c7d1bfc02b00e758da11a7ae2a0f0caaa5ddc9295265bfb787cc9792ad7a |