Welcome to FPSim2’s documentation!
FPSim2 is a small NumPy centric Python/C++ package to run fast compound similarity searches. FPSim2 performs better with high search thresholds (>=0.7). Currently used in the ChEMBL interface.
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
Install and generate a FPSim2 fingerprint db file.
Learn how to run CPU based similarity searches
Learn how to run GPU based similarity searches