Chemical information systems are structure-based

• Chemical information systems are characterized by an information model which is based on associating data with molecular structure.

• Sometimes the structure-data connection is overt, e.g., data in Thor databases are explicitly indexed by structure.

• Usually the connection between structure and data is indirect, e.g., in CAS and MDL systems, structural information is indexed by a registration number and stored much like any other data.

• In either case, the structure provides an important index for crossreferencing data.

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