diff --git a/optimade.rst b/optimade.rst index 2947c3fcf..97ba5d3b1 100644 --- a/optimade.rst +++ b/optimade.rst @@ -2500,6 +2500,21 @@ chemical\_formula\_anonymous - A filter that matches an exactly given formula is :filter:`chemical_formula_anonymous="A2B"`. +inchikey +~~~~~~~~ + +- **Description**: The standard InChIKey identifier of the structure, as laid out by the `InChI Trust `_. + Standard InChIKey is not guaranteed to be unique and in extremely rare cases the same InChIKey may be assigned to several different structures. +- **Type**: string +- **Requirements/Conventions**: + + - **Support**: OPTIONAL support in implementations, i.e., MAY be :val:`null`. + - **Query**: Support for queries on this property is OPTIONAL. + +- **Examples**: + + - Morphine: :val:`BQJCRHHNABKAKU-KBQPJGBKSA-N` + dimension\_types ~~~~~~~~~~~~~~~~