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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
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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
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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>`_
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Standard InChIKey is non-unique, thus the same InChIKey can be assigned to several different structures.
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From the workshop: must be clarified if the key MUST cover all parts of the structure or not. Consider if this should be a list so that components can be covered, or if that goes in a separate field. (May need careful definition of what a component/fragment is).

- **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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