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Proper Citation: ChemDB: The UC Irvine ChemDB (RRID:SCR_007594)
Description: A database of general chemical information. The datasets are comprised of various available chemical datasets annotated with interesting properties to train and test machine-learning prediction and searching methods. Tools provided include ChemicalSearch, Virtual Chemical Space, Reaction Explorer, Datasets, and supplemental material. ChemicalSearch is a tool that allows users to find a chemical by basic criteria like molecular weight and predicted logP, or by the more abstract notion of structural similarity. Virtual Chemical Space is a tool which lets users interactively deconstruct target compounds into component precursors and reconstruct similar building-blocks into combinatorial libraries representing the virtual chemical space near the target compound. Reaction Explorer is a synthesis explorer and mechanism explorer. It provides an interactive system for learning and practicing reactions, syntheses and mechanisms in organic chemistry, with advanced support for the automatic generation of random problems, curved-arrow mechanism diagrams, and inquiry-based learning.
Synonyms: ChemDB
Resource Type: data or information resource, database
Keywords: chemical, chemical property, chemical reaction, chemistry, compound, organic chemistry, synthesis, software
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