InChI (InChI)
InChIInternational Chemical Identifier — a textual identifier for chemical substances providing a unique, deterministic representation. Consists of layers encoding formula, connectivity, hydrogen, charge, and stereochemistry.
例
- InChI=1S/C9H8O4/...
- InChIKey: 27-char hash
- Used by PubChem, ChEMBL
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International Chemical Identifier — a textual identifier for chemical substances providing a unique, deterministic representation. Consists of layers encoding formula, connectivity, hydrogen, charge, and stereochemistry.