Cheminformatics

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2 domain-specific abstractions whose origin domain is Cheminformatics.

• Chemical space — The conceptual set of chemically admissible molecules under declared construction rules, represented by coordinates or descriptors that permit comparison, search and coverage analysis.
• Substructure Search — A chemistry-aware retrieval operation that returns database structures admitting an atom-and-bond embedding of a declared molecular query pattern under explicit matching semantics.