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Merge InChIKey property
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rartino authored Jan 16, 2024
2 parents 9ce80ba + 7ea0463 commit 7af8ea9
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8 changes: 8 additions & 0 deletions src/v0.1.0/entrytypes/structures.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -24,3 +24,11 @@ properties:
sortable: true
query-support: "all mandatory"
response-level: "yes"

_cheminfo_inchikey:
$$inherit: "/properties/structures/_cheminfo_inchikey"
x-optimade-implementation:
support: "may"
sortable: false
query-support: "none"
response-level: "yes"
19 changes: 19 additions & 0 deletions src/v0.1.0/properties/structures/_cheminfo_inchikey.yaml
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@@ -0,0 +1,19 @@
$$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition"
$id: "https://schemas.optimade.org/namespaces/cheminformatics/v0.1/properties/structures/_cheminfo_inchikey"
title: "The standard InChIKey identifier of the structure, as laid out by the InChI Trust"
x-optimade-type: "string"
x-optimade-definition:
kind: "property"
version: "0.1.0"
format: "1.2"
name: "_cheminfo_inchikey"
label: "_cheminfo_inchikey_structures"
type:
- "string"
- "null"
description: |-
The standard InChIKey identifier of the structure, as laid out by the `InChI Trust (https://www.inchi-trust.org).
Standard InChIKey is non-unique, thus the same InChIKey can be assigned to several different structures.
examples:
- "BQJCRHHNABKAKU-KBQPJGBKSA-N"
x-optimade-unit: "inapplicable"

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