FPSim2

Simple package for fast molecular similarity searching

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Project description

[![CI Testing](https://github.com/chembl/FPSim2/workflows/CI/badge.svg)](https://github.com/chembl/FPSim2/actions?query=workflow%3ACI+branch%3Amaster) [![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT) [![Anaconda-Server Badge](https://anaconda.org/conda-forge/fpsim2/badges/platforms.svg)](https://anaconda.org/conda-forge/fpsim2) [![Binder](http://mybinder.org/badge.svg)](http://beta.mybinder.org/v2/gh/eloyfelix/fpsim2_binder/master?filepath=demo.ipynb) [![DOI](https://zenodo.org/badge/154705090.svg)](https://zenodo.org/badge/latestdoi/154705090)

# FPSim2: Simple package for fast molecular similarity searches

FPSim2 is a small NumPy centric Python/C++ RDKit based package to run fast compound similarity searches. FPSim2 performs better with high search thresholds (>=0.7). Currently used in the [ChEMBL](http://www.ebi.ac.uk/chembl/) interface.

Highlights: - Using CPU POPCNT instruction - Bounds for sublinear speedups from [10.1021/ci600358f](https://pubs.acs.org/doi/abs/10.1021/ci600358f) - A compressed file format with optimised read speed based in [PyTables](https://www.pytables.org/) and [BLOSC](http://www.blosc.org/pages/blosc-in-depth/) - Fast multicore CPU and GPU similarity searches - In memory and on disk search modes - Distance matrix calculation

## Installation

`bash conda install -c conda-forge fpsim2 `

## Documentation

Documentation is available at https://chembl.github.io/FPSim2/

## Trying it online

To try out FPSim2 interactively in your web browser, just click on the binder icon [![Binder](http://mybinder.org/badge.svg)](http://beta.mybinder.org/v2/gh/eloyfelix/fpsim2_binder/master?filepath=demo.ipynb)

Project details

These details have not been verified by PyPI

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GitHub Statistics

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Release history Release notifications | RSS feed

0.5.1

Feb 15, 2024

0.5.0

Oct 25, 2023

0.4.5

Mar 29, 2023

0.4.4

Feb 26, 2023

0.4.3

Feb 26, 2023

0.4.2

Dec 25, 2022

0.4.1

Nov 26, 2022

This version

0.4.0

Nov 25, 2022

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FPSim2-0.4.0.tar.gz (29.9 kB view hashes)

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FPSim2-0.4.0-cp310-cp310-win_amd64.whl (113.7 kB view hashes)

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Hashes for FPSim2-0.4.0.tar.gz

Hashes for FPSim2-0.4.0.tar.gz
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Hashes for FPSim2-0.4.0-cp310-cp310-win_amd64.whl

Hashes for FPSim2-0.4.0-cp310-cp310-win_amd64.whl
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Hashes for FPSim2-0.4.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.4.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp310-cp310-macosx_11_0_arm64.whl

Hashes for FPSim2-0.4.0-cp310-cp310-macosx_11_0_arm64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp310-cp310-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.4.0-cp310-cp310-macosx_10_9_x86_64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp39-cp39-win_amd64.whl

Hashes for FPSim2-0.4.0-cp39-cp39-win_amd64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.4.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp39-cp39-macosx_11_0_arm64.whl

Hashes for FPSim2-0.4.0-cp39-cp39-macosx_11_0_arm64.whl
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Hashes for FPSim2-0.4.0-cp39-cp39-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.4.0-cp39-cp39-macosx_10_9_x86_64.whl
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Hashes for FPSim2-0.4.0-cp38-cp38-win_amd64.whl

Hashes for FPSim2-0.4.0-cp38-cp38-win_amd64.whl
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Hashes for FPSim2-0.4.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.4.0-cp38-cp38-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp38-cp38-macosx_11_0_arm64.whl

Hashes for FPSim2-0.4.0-cp38-cp38-macosx_11_0_arm64.whl
Algorithm	Hash digest
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Hashes for FPSim2-0.4.0-cp38-cp38-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.4.0-cp38-cp38-macosx_10_9_x86_64.whl
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