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. Author manuscript; available in PMC: 2024 Oct 21.
Published in final edited form as: Nat Methods. 2021 Dec 2;18(12):1524–1531. doi: 10.1038/s41592-021-01331-z

Extended Data Fig. 7 |. Calculate the bond difference between molecules in chemical libraries.

Extended Data Fig. 7 |

Isomer molecules that differed only by one bond were considered highly similar and therefore used as ‘true positives’ in FDr calculations in similarity calculations.