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rdkit-pypi

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

https://github.com/kuelumbus/rdkit-pypi

Science Score: 26.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (10.6%) to scientific vocabulary

Keywords

cheminformatics pypi pypi-package python python-library rdkit

Keywords from Contributors

hacking standardization interpretability autograding mesh interactive datacleaner data-profilers agents controllers
Last synced: 6 months ago · JSON representation

Repository

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

Basic Info
  • Host: GitHub
  • Owner: kuelumbus
  • License: mit
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 357 KB
Statistics
  • Stars: 134
  • Watchers: 10
  • Forks: 19
  • Open Issues: 4
  • Releases: 16
Topics
cheminformatics pypi pypi-package python python-library rdkit
Created almost 5 years ago · Last pushed 6 months ago
Metadata Files
Readme License

README.md

🔥 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

sh 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.

PyPI version shields.io PyPI download day PyPI download month PyPI download day GitHub Repo stars

Available Builds

| OS | Arch | Bit | Conditions | 3.8 | 3.9 | 3.10 | 3.11 | 3.12 | 3.13 | 3.14 | CI | | ------- | ------- | --- | --------------------------------------------------- | -------------- | --- | ---- | ---- | ---- | ---- | ---- | -------------- | | Linux | intel | 64 | glibc >= 2.28 (e.g., Ubuntu 18.04+, CentOS 6+, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions | | Linux | aarch64 | 64 | glibc >= 2.28 (e.g., Raspberry Pi, ...) | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Circle CI | | macOS | intel | 64 | >= macOS 10.15 | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions | | macOS | armv8 | 64 | >= macOS 11, M-Hardware | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions | | Windows | intel | 64 | | last: 2024.3.5 | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | ✔️ | Github Actions |

Installation

PIP

bash python -m pip install rdkit python -c "from rdkit import Chem; print(Chem.MolToMolBlock(Chem.MolFromSmiles('C1CCC1')))"

Poetry

bash 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)

```bash python3 -m pip install cibuildwheel

git clone https://github.com/kuelumbus/rdkit-pypi.git cd rdkit-pypi

CIBWBUILD=cp39-manylinuxx86_64 python3 -m cibuildwheel --platform linux --output-dir wheelhouse --config-file pyproject.toml ```

Replace cp39-manylinux_x86_64 with cp310-manylinux_x86_64, cp311-manylinux_x86_64, cp312-manylinux_x86_64, cp313-manylinux_x86_64, or cp314-manylinux_x86_64 to build for different Python

Owner

  • Name: Chris Kuenneth
  • Login: kuelumbus
  • Kind: user
  • Location: Atlanta
  • Company: Georgia Institute of Technology

Postdoctoral materials computer scientist

GitHub Events

Total
  • Create event: 19
  • Release event: 8
  • Issues event: 3
  • Watch event: 5
  • Delete event: 11
  • Issue comment event: 24
  • Push event: 89
  • Pull request review event: 1
  • Pull request review comment event: 1
  • Pull request event: 41
  • Fork event: 6
Last Year
  • Create event: 19
  • Release event: 8
  • Issues event: 3
  • Watch event: 5
  • Delete event: 11
  • Issue comment event: 24
  • Push event: 89
  • Pull request review event: 1
  • Pull request review comment event: 1
  • Pull request event: 41
  • Fork event: 6

Committers

Last synced: 9 months ago

All Time
  • Total Commits: 268
  • Total Committers: 4
  • Avg Commits per committer: 67.0
  • Development Distribution Score (DDS): 0.153
Past Year
  • Commits: 21
  • Committers: 2
  • Avg Commits per committer: 10.5
  • Development Distribution Score (DDS): 0.381
Top Committers
Name Email Commits
Chris c****h@g****m 227
github-actions[bot] 4****] 36
dependabot[bot] 4****] 4
dcambie 2****e 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 48
  • Total pull requests: 115
  • Average time to close issues: 18 days
  • Average time to close pull requests: 18 days
  • Total issue authors: 39
  • Total pull request authors: 11
  • Average comments per issue: 3.92
  • Average comments per pull request: 0.44
  • Merged pull requests: 81
  • Bot issues: 0
  • Bot pull requests: 73
Past Year
  • Issues: 3
  • Pull requests: 34
  • Average time to close issues: N/A
  • Average time to close pull requests: 27 days
  • Issue authors: 3
  • Pull request authors: 6
  • Average comments per issue: 0.0
  • Average comments per pull request: 0.44
  • Merged pull requests: 14
  • Bot issues: 0
  • Bot pull requests: 26
View more stats
Top Authors
Issue Authors
  • kuelumbus (5)
  • njzjz (2)
  • a-r-j (2)
  • greglandrum (2)
  • churnikov (2)
  • quad400 (2)
  • shah-xad (1)
  • skearnes (1)
  • clarissedescamps (1)
  • sconstable (1)
  • skalinin (1)
  • guyrosin (1)
  • jhjensen2 (1)
  • nlarusstone (1)
  • stsouko (1)
Pull Request Authors
  • github-actions[bot] (66)
  • kuelumbus (29)
  • dependabot[bot] (6)
  • bertiewooster (3)
  • fxcoudert (2)
  • padix-key (2)
  • ptosco (2)
  • pechersky (2)
  • dcambie (1)
  • Copilot (1)
  • google-labs-jules[bot] (1)
Top Labels
Issue Labels
Pull Request Labels
dependencies (6)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 1,388,319 last-month
  • Total docker downloads: 252,329
  • Total dependent packages: 402
    (may contain duplicates)
  • Total dependent repositories: 798
    (may contain duplicates)
  • Total versions: 75
  • Total maintainers: 2
pypi.org: rdkit-pypi

A collection of chemoinformatics and machine-learning software written in C++ and Python

  • Versions: 37
  • Dependent Packages: 87
  • Dependent Repositories: 338
  • Downloads: 103,621 Last month
  • Docker Downloads: 251,319
Rankings
Dependent packages count: 0.2%
Dependent repos count: 0.8%
Downloads: 0.8%
Docker downloads count: 1.0%
Average: 3.5%
Stargazers count: 6.9%
Forks count: 11.5%
Maintainers (1)
kuelumbus
Last synced: 6 months ago
pypi.org: rdkit

A collection of chemoinformatics and machine-learning software written in C++ and Python

  • Versions: 38
  • Dependent Packages: 315
  • Dependent Repositories: 460
  • Downloads: 1,284,698 Last month
  • Docker Downloads: 1,010
Rankings
Dependent packages count: 0.1%
Dependent repos count: 0.7%
Downloads: 0.7%
Docker downloads count: 1.4%
Average: 3.6%
Stargazers count: 6.9%
Forks count: 11.5%
Maintainers (2)
glandrum kuelumbus
Last synced: 6 months ago

Dependencies

setup.py pypi
  • Pillow *
  • numpy *
.github/workflows/check_rdkit_version.yml actions
  • actions/checkout v3 composite
  • gr2m/create-or-update-pull-request-action v1.x composite
.github/workflows/test_rdkit.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v2 composite
.github/workflows/wheels.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v4 composite
  • actions/upload-artifact v3 composite
pyproject.toml pypi
vcpkg.json vcpkg
  • cairo *
  • eigen3 *
  • freetype *