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Showing posts from June, 2020

FPSim2 v0.2.0

FPSim2 is the fast Python3 similarity search tool we are currently using in the ChEMBL interface. It's been a while since we first (and last) posted about it so we thought it deserved an update.

We've just released a new version (v0.2.0) and the highlights since we first talked about it are:
CPU intensive functions moved from Cython to C++ with Pybind11. Now also using libpopcnt
Improved speed, specially when dealing with some edge casesConda builds avaiable for Windows, Mac and Linux. There is no Conda for ARM but it also compiles and works in a Raspberry Pi! (and probably will do with the new ARM Macs as well)
Tversky search with a and b parameters (it previously had the 'substructure' feature with a and b respectively fixed to 1 and 0)Distance matrix calculation of the whole set feature is now availableZenodo DOI also available: 10.5281/zenodo.3902922
From a user point of view, the most interesting new feature is probably the distance matrix calculation. After the finger…