Yanked

This release has been yanked by its maintainers, and will be ignored by installers, except when explicitly specified.
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.

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smiles_fp-0.2.0.2024.3.6-cp312-cp312-manylinux_2_34_x86_64.whl (292.5 kB view details)

Uploaded Aug 27, 2026 CPython 3.12manylinux: glibc 2.34+ x86-64

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Uploaded Aug 27, 2026 CPython 3.12manylinux: glibc 2.34+ ARM64

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