Description:

FPSim2 0.5.2

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 interface.
Highlights:

Using CPU POPCNT instruction
Bounds for sublinear speedups from 10.1021/ci600358f
A compressed file format with optimised read speed based in PyTables and BLOSC
Fast multicore CPU and GPU similarity searches
In memory and on disk search modes
Distance matrix calculation

Installation
pip install fpsim2

or
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

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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