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mackerell committed Dec 14, 2021
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# Introduction

The chemical universe is expanding rapidly as open access titan databases (Enamine Database (20 Billion) [@Gorgulla:2020-4],
The in silico chemical universe is expanding rapidly as open access titan databases (Enamine Database (20 Billion) [@Gorgulla:2020-4],
Zinc Database (2 Billion) [Irwin:2020-12], PubMed Database (68 Million) [Roberts:2001-2]) and cheminformatic tools
to process, manipulate, and derive new compound structures are established. This left us with a chemical data big bang
with ultra-large datasets and an ambiguous classification system in an attempt to organize the data. Previously, partial
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