rdkit-rs / cheminee

The chemistry search stack
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Speed up scaffold assignment #105

Closed JJ-Pineda closed 1 month ago

JJ-Pineda commented 1 month ago

Resolves #104 by introducing a fingerprint screen to the scaffold search method. This seems to speed up scaffold assignment by 2.7-fold (at least for the benched example). This should significantly speed up indexing and structure searches since these both incorporate scaffold assignment.

Before fingerprint screen:

Screenshot 2024-09-20 at 8 47 36 AM

After incorporating fingerprint screen:

Screenshot 2024-09-20 at 9 02 31 AM