Abstract:Exploring new ways to represent and discover organic molecules is critical to the development of new therapies. Fingerprinting algorithms are used to encode or machine-read organic molecules. Molecular encodings facilitate the computation of distance and similarity measurements to support tasks such as similarity search or virtual screening. Motivated by the ubiquity of carbon and the emerging structured patterns, we propose a parametric approach for molecular encodings using carbon-based multilevel atomic nei… Show more
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