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InChIKey property #466

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InChIKey property #466

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1b8fe69
Add `inchikey`.
merkys Jun 7, 2023
4148d3b
Update optimade.rst
merkys Jun 8, 2023
0a3b3aa
Update optimade.rst
merkys Jun 8, 2023
423da1a
Replace "representation" with "identifier".
merkys Jun 8, 2023
041d04b
Add a disclaimer about non-uniqueness of InChIKey.
merkys Jun 8, 2023
14f33a9
Update optimade.rst
merkys Jun 9, 2024
0ab8ba8
Update optimade.rst
merkys Jun 10, 2024
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15 changes: 15 additions & 0 deletions optimade.rst
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Expand Up @@ -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 <https://www.inchi-trust.org>`_.
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
~~~~~~~~~~~~~~~~

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