diff --git a/src/v0.1.0/entrytypes/structures.yaml b/src/v0.1.0/entrytypes/structures.yaml index 0f2e6df..fb6e901 100644 --- a/src/v0.1.0/entrytypes/structures.yaml +++ b/src/v0.1.0/entrytypes/structures.yaml @@ -24,3 +24,11 @@ properties: sortable: true query-support: "all mandatory" response-level: "yes" + + _cheminfo_inchikey: + $$inherit: "/properties/structures/_cheminfo_inchikey" + x-optimade-implementation: + support: "may" + sortable: false + query-support: "none" + response-level: "yes" diff --git a/src/v0.1.0/properties/structures/_cheminfo_inchikey.yaml b/src/v0.1.0/properties/structures/_cheminfo_inchikey.yaml new file mode 100644 index 0000000..968ca41 --- /dev/null +++ b/src/v0.1.0/properties/structures/_cheminfo_inchikey.yaml @@ -0,0 +1,19 @@ +$$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"