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Consider using release 0.2.1.2026.3.6 instead.

smiles-fp

Rust-accelerated Tanimoto similarity search over RDKit Morgan fingerprints.

Prerequisites

  • Python 3.10 to 3.14.
  • RDKit, pinned to the version a given wheel was built against.
  • To build from source: a Rust toolchain and a conda package manager (micromamba, mamba, or conda).

Installation

A wheel is published to PyPI per supported RDKit release, pin the RDKit version during installation:

uv pip install smiles-fp~=0.2.0 rdkit~=2024.0 # installs smiles-fp==0.2.0.2024.9.6 and rdkit==2024.9.6

To build locally instead, build_wheels.py builds wheels per RDKit release into a local index:

python build_wheels.py 2024.9.6 2025.9.3 2025.9.6 2026.3.2
mv ./target/wheels ./target/smiles-fp
python -m http.server --directory ./target/
uv pip install smiles-fp --extra-index-url http://localhost:8000

Usage

from smiles_fp import get_mols, get_morgan_fps
from smiles_fp.search import similarity_search

mols = get_mols(["CCO", "CCN"])
fps = get_morgan_fps(mols)

Roadmap

  • Build boost headers ourselves instead of relying on the conda-forge boost package

License

MIT, see LICENSE.

Project links

Data verified by PyPI on Aug 27, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

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  • Released:
  • Yanked:
Newer release available (0.2.1.2026.3.6)

1 maintainer

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Avatar for audivir from gravatar.com audivir

Credits

Author: Tim Hörmann

GitHub Statistics

Data verified by PyPI on Aug 27, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

MIT
View SPDX License List

Requires

Python <=3.14, >=3.10

Classifiers

Report project as malware

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smiles_fp-0.2.0.2025.3.6-cp314-cp314-manylinux_2_34_x86_64.whl (289.7 kB view details)

Uploaded CPython 3.14manylinux: glibc 2.34+ x86-64

smiles_fp-0.2.0.2025.3.6-cp314-cp314-manylinux_2_34_aarch64.whl (273.4 kB view details)

Uploaded CPython 3.14manylinux: glibc 2.34+ ARM64

smiles_fp-0.2.0.2025.3.6-cp314-cp314-macosx_11_0_arm64.whl (254.8 kB view details)

Uploaded CPython 3.14macOS 11.0+ ARM64

smiles_fp-0.2.0.2025.3.6-cp313-cp313-manylinux_2_34_x86_64.whl (292.8 kB view details)

Uploaded CPython 3.13manylinux: glibc 2.34+ x86-64

smiles_fp-0.2.0.2025.3.6-cp313-cp313-manylinux_2_34_aarch64.whl (275.6 kB view details)

Uploaded CPython 3.13manylinux: glibc 2.34+ ARM64

smiles_fp-0.2.0.2025.3.6-cp313-cp313-macosx_11_0_arm64.whl (254.8 kB view details)

Uploaded CPython 3.13macOS 11.0+ ARM64

smiles_fp-0.2.0.2025.3.6-cp312-cp312-manylinux_2_34_x86_64.whl (292.7 kB view details)

Uploaded CPython 3.12manylinux: glibc 2.34+ x86-64

smiles_fp-0.2.0.2025.3.6-cp312-cp312-manylinux_2_34_aarch64.whl (275.7 kB view details)

Uploaded CPython 3.12manylinux: glibc 2.34+ ARM64

smiles_fp-0.2.0.2025.3.6-cp312-cp312-macosx_11_0_arm64.whl (254.6 kB view details)

Uploaded CPython 3.12macOS 11.0+ ARM64

smiles_fp-0.2.0.2025.3.6-cp311-cp311-manylinux_2_34_x86_64.whl (288.7 kB view details)

Uploaded CPython 3.11manylinux: glibc 2.34+ x86-64

smiles_fp-0.2.0.2025.3.6-cp311-cp311-manylinux_2_34_aarch64.whl (273.3 kB view details)

Uploaded CPython 3.11manylinux: glibc 2.34+ ARM64

smiles_fp-0.2.0.2025.3.6-cp311-cp311-macosx_11_0_arm64.whl (255.0 kB view details)

Uploaded CPython 3.11macOS 11.0+ ARM64

smiles_fp-0.2.0.2025.3.6-cp310-cp310-manylinux_2_34_x86_64.whl (288.7 kB view details)

Uploaded CPython 3.10manylinux: glibc 2.34+ x86-64

smiles_fp-0.2.0.2025.3.6-cp310-cp310-manylinux_2_34_aarch64.whl (273.3 kB view details)

Uploaded CPython 3.10manylinux: glibc 2.34+ ARM64

smiles_fp-0.2.0.2025.3.6-cp310-cp310-macosx_11_0_arm64.whl (255.2 kB view details)

Uploaded CPython 3.10macOS 11.0+ ARM64

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