semvec/pypi-packages huggingface dataset:
FPSim2 0.7.3
Simple package for fast molecular similarity searching
License: MIT
Requires Python: >=3.10

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# 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/) and [SureChEMBL](https://www.surechembl.org/) interfaces.

Highlights:
- Uses CPU POPCNT instruction for fast bit counting
- 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 [BLOSC2](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
pip install fpsim2
```

## Documentation

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


## Trying it online

To try out FPSim2 interactively in your web browser, check out this Google Colab notebook [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1E-Hu0YXHb4aaVQWOLzMTJFdAhh3nIbxA)