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
uv(RDKit/Boost headers are fetched automatically from PyPI, no conda required).
Installation
A wheel is published to PyPI per supported RDKit release, pin the RDKit version during installation:
uv pip install smiles-fp~=0.2.1 rdkit~=2024.0 # installs smiles-fp==0.2.1.2024.9.6 and rdkit==2024.9.6
To build locally instead, build_wheel.py builds one wheel for the RDKit version you pass it,
targeting whichever Python interpreter runs the script (use uv run --python to pick one):
uv run --python 3.12 smiles-fp-pypi/build_wheel.py 2024.9.6
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, save_fingerprints
from smiles_fp.search import similarity_search
query_ids = ["aspirin", "ethanol"]
mols = get_mols(["CC(=O)OC1=CC=CC=C1C(=O)O", "CCO"])
fps = get_morgan_fps(mols)
save_fingerprints(fps, "query.fp")
db_ids = ["ethylamine", "acetylsalicylic acid"]
db_mols = get_mols(["CCN", "CC(=O)OC1=CC=CC=C1C(=O)O"])
db_fps = get_morgan_fps(db_mols)
save_fingerprints(db_fps, "db.fp")
results = similarity_search(query_ids, "query.fp", db_ids, "db.fp", k=5)
License
MIT, see LICENSE.
1 maintainer
Metadata
1 maintainer
Release files for smiles-fp 0.2.1.2026.9.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
Total release size: 4.1 MB
Release files / smiles_fp-0.2.1.2026.9.1-cp314-cp314-manylinux_2_34_x86_64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp314-cp314-manylinux_2_34_x86_64.whl |
|---|---|
| Size | 287.9 kB |
| Tags | CPython 3.14 Linux glibc 2.34+ x86-64 |
|
SHA-256 checksum How to use checksums |
da59029b882fd08d960307603ffdf1bf45455a9230c55125275ba3adcab5209f
|
|
BLAKE2b-256 checksum How to use checksums |
b0b2daf8cc7792d6be03077a9652ce9afdf434cc41371c0dd2fb94d369984019
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp314-cp314-manylinux_2_34_aarch64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp314-cp314-manylinux_2_34_aarch64.whl |
|---|---|
| Size | 272.7 kB |
| Tags | CPython 3.14 Linux glibc 2.34+ ARM64 |
|
SHA-256 checksum How to use checksums |
bb7acd817f35fae44b3105082fee1472d8122544fbf74c04186577e2232d1430
|
|
BLAKE2b-256 checksum How to use checksums |
1bc823b84f3247d451105e06dd67e65fa3459eb677c6e01fec69d94bb5a34532
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp314-cp314-macosx_11_0_arm64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp314-cp314-macosx_11_0_arm64.whl |
|---|---|
| Size | 254.8 kB |
| Tags | CPython 3.14 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
e6f87f4af94a7fc25e7a846406968117a4fb2b6567ebc5e2e0feba6b1c641e6f
|
|
BLAKE2b-256 checksum How to use checksums |
de22b2eae0589875dc0c175269e7c3f0b1229559d497fb8313a1a5c7664c2ba1
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp313-cp313-manylinux_2_34_x86_64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp313-cp313-manylinux_2_34_x86_64.whl |
|---|---|
| Size | 290.7 kB |
| Tags | CPython 3.13 Linux glibc 2.34+ x86-64 |
|
SHA-256 checksum How to use checksums |
2bf2c63a2ecd57fe5bd16957fee57a26126a0adf3a3a8fb734f472107de65968
|
|
BLAKE2b-256 checksum How to use checksums |
375aa3667842de1f843b7a0a52551a51f07f032935d1b1a5cf2ff74044e2a1cf
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp313-cp313-manylinux_2_34_aarch64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp313-cp313-manylinux_2_34_aarch64.whl |
|---|---|
| Size | 274.8 kB |
| Tags | CPython 3.13 Linux glibc 2.34+ ARM64 |
|
SHA-256 checksum How to use checksums |
63a23f38c047edce29c620d69fed27c3777bb2c4c46aa4d5576a04e3af0b1503
|
|
BLAKE2b-256 checksum How to use checksums |
c0718a01a79c7bd6b74431fbb22506af7db6a3ff1b2457c417724f8a6fd12a7e
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp313-cp313-macosx_11_0_arm64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp313-cp313-macosx_11_0_arm64.whl |
|---|---|
| Size | 254.8 kB |
| Tags | CPython 3.13 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
da4e22ca6e949b4668cd0b5799feebbdcbcf3dbafbf3a473b9d3558b2d491800
|
|
BLAKE2b-256 checksum How to use checksums |
86379ad3277280e6b91cf9ac9afafc9abec87e0f713e8265ac9f235162e43867
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp312-cp312-manylinux_2_34_x86_64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp312-cp312-manylinux_2_34_x86_64.whl |
|---|---|
| Size | 290.4 kB |
| Tags | CPython 3.12 Linux glibc 2.34+ x86-64 |
|
SHA-256 checksum How to use checksums |
46bfc54a96287c7a252c23101615271b997fb355caf51232420eba8b3a6bd131
|
|
BLAKE2b-256 checksum How to use checksums |
ce8ae198f7baf88e283e408436fdb14de56c4ca7cf94e37eade1e527858fb322
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp312-cp312-manylinux_2_34_aarch64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp312-cp312-manylinux_2_34_aarch64.whl |
|---|---|
| Size | 274.7 kB |
| Tags | CPython 3.12 Linux glibc 2.34+ ARM64 |
|
SHA-256 checksum How to use checksums |
112d97417d538832a21fce723340cfb6ecd68acd979d81eb4fb71fdf78dc3d9f
|
|
BLAKE2b-256 checksum How to use checksums |
90d8c6b34fb073fddd382db00cd6a91dd71ab0e318ed152a148522300d0a0e25
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp312-cp312-macosx_11_0_arm64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp312-cp312-macosx_11_0_arm64.whl |
|---|---|
| Size | 254.5 kB |
| Tags | CPython 3.12 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
6aff1bb033fbf88520887af8ace1f3a5e56f73fdc70d9e224c80ab1110296ba0
|
|
BLAKE2b-256 checksum How to use checksums |
8e94f902573f15219d17252039d414a2f8385efb70716cd98e934c39893ce7ba
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp311-cp311-manylinux_2_34_x86_64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp311-cp311-manylinux_2_34_x86_64.whl |
|---|---|
| Size | 286.7 kB |
| Tags | CPython 3.11 Linux glibc 2.34+ x86-64 |
|
SHA-256 checksum How to use checksums |
d88383e19fcc4a8a1c6e16d24fec992184ee2491e9b5a7a25a10efee269a2fd5
|
|
BLAKE2b-256 checksum How to use checksums |
7bda1e881913993366c15a5c577f775eb6dcdc15cc37f4375d0aebfc9d4403e1
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp311-cp311-manylinux_2_34_aarch64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp311-cp311-manylinux_2_34_aarch64.whl |
|---|---|
| Size | 272.2 kB |
| Tags | CPython 3.11 Linux glibc 2.34+ ARM64 |
|
SHA-256 checksum How to use checksums |
09f7351f0edc373c026058e7c0c3a69fa8b8a9fce4cba361bf721ffe07fc1961
|
|
BLAKE2b-256 checksum How to use checksums |
a4de1f7bea71f8827d4fdd29774daf1c41b3750dc06c9df79685304cc67148e4
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp311-cp311-macosx_11_0_arm64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp311-cp311-macosx_11_0_arm64.whl |
|---|---|
| Size | 254.9 kB |
| Tags | CPython 3.11 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
e555f478d25d6e95d097e8f5edcd735961a799d37882812205a079cf176bb266
|
|
BLAKE2b-256 checksum How to use checksums |
13dbbcc7e0ed97f1ad69ab92ff53ed7739432cff36305924446d50a780331974
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp310-cp310-manylinux_2_34_x86_64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp310-cp310-manylinux_2_34_x86_64.whl |
|---|---|
| Size | 286.9 kB |
| Tags | CPython 3.10 Linux glibc 2.34+ x86-64 |
|
SHA-256 checksum How to use checksums |
ac13e695e777aa81f57945e5f3da40a1744bfc476a7a243eae40a4f64251669e
|
|
BLAKE2b-256 checksum How to use checksums |
c4cc601587824958828617636e0b0fd0e1357bda80ffab992a1717ad5715d887
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp310-cp310-manylinux_2_34_aarch64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp310-cp310-manylinux_2_34_aarch64.whl |
|---|---|
| Size | 272.8 kB |
| Tags | CPython 3.10 Linux glibc 2.34+ ARM64 |
|
SHA-256 checksum How to use checksums |
57593193b0287c2385247cfdec4d71df432bcd872631db4e4c25ead00a6dcc3e
|
|
BLAKE2b-256 checksum How to use checksums |
5178d61451c3c3bf1099b655d2072fa9215cbca68a393cd3b02d2c8f66e4afcb
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logRelease files / smiles_fp-0.2.1.2026.9.1-cp310-cp310-macosx_11_0_arm64.whl
| Download URL | smiles_fp-0.2.1.2026.9.1-cp310-cp310-macosx_11_0_arm64.whl |
|---|---|
| Size | 255.0 kB |
| Tags | CPython 3.10 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
9fc5b09893e68c8dc136087fb6edc61c850bd8aa91c43db8d69f509fdfc03534
|
|
BLAKE2b-256 checksum How to use checksums |
ae4be07578bc5cbaa20edac841dd4b8a5b6e1fa96332c1c13189fbf09b66d1f2
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logSecurity for smiles-fp 0.2.1.2026.9.1
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
Full provenance
All 15 files in this release have been uploaded with provenance metadata.
Attestation for smiles_fp-0.2.1.2026.9.1-cp314-cp314-manylinux_2_34_x86_64.whl
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Oct 12, 2026.
Transparency logA note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
