Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

The structure elucidation of organic molecules through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. Our new publication presents Sherlock, a free and open-source Computer-Assisted Structure Elucidation (CASE) software where the user controls the chain of elementary operations through a versatile graphical user interface, including spectral peak picking, the addition of automatic or user-defined structure constraints, structure generation, ranking and display of the solutions.

Wenk M, Nuzillard J-M, Steinbeck C (2023) Sherlock—A free and open-source system for the computer-assisted structure elucidation of organic compounds from NMR data. Molecules 28:1448