diff --git a/src/v0.1.0/entrytypes/structures.yaml b/src/v0.1.0/entrytypes/structures.yaml index 88c9965..d88c58c 100644 --- a/src/v0.1.0/entrytypes/structures.yaml +++ b/src/v0.1.0/entrytypes/structures.yaml @@ -23,6 +23,13 @@ properties: sortable: false query-support: "none" response-level: "yes" + _cheminfo_smiles: + $$inherit: "/properties/structures/_cheminfo_smiles" + x-optimade-implementation: + support: "may" + sortable: false + query-support: "none" + response-level: "yes" _cheminfo_stdinchikey: $$inherit: "/properties/structures/_cheminfo_stdinchikey" x-optimade-implementation: diff --git a/src/v0.1.0/properties/structures/_cheminfo_smiles.yaml b/src/v0.1.0/properties/structures/_cheminfo_smiles.yaml new file mode 100644 index 0000000..032d102 --- /dev/null +++ b/src/v0.1.0/properties/structures/_cheminfo_smiles.yaml @@ -0,0 +1,68 @@ +$$schema: "https://schemas.optimade.org/meta/v1.2/optimade/property_definition" +$id: "https://schemas.optimade.org/namespaces/cheminformatics/v0.1/properties/structures/_cheminfo_smiles" +title: "SMILES (Simplified Molecular Input Line Entry System) representation of the structure" +x-optimade-type: "string" +x-optimade-definition: + kind: "property" + version: "0.1.0" + format: "1.2" + name: "_cheminfo_smiles" + label: "_cheminfo_smiles_structures" +type: + - "string" + - "null" +description: |- + SMILES (Simplified Molecular Input Line Entry System) representation of the structure. + Values are RECOMMENDED to adhere to the OpenSMILES specification v1.0 (http://opensmiles.org/opensmiles.html). + When structures or their parts cannot be unambiguously represented in SMILES according to OpenSMILES recommendations, using the guidelines from QuirĂ³s et al. 2018 (https://doi.org/10.1186/s13321-018-0279-6) is RECOMMENDED. + Providers MAY canonicalize (i.e., use rules to establish the stable order of atoms) the produced SMILES representations, but this is not mandatory and no particular set of rules is recommended. + Generally, providers SHOULD NOT change the representation more frequently than the structure itself is modified. +examples: + - "c1ccccc1" + - "CN1C=NC2=C1C(=O)N(C(=O)N2C)C" +x-optimade-metadata-definition: + title: "Metadata for the _cheminfo_smiles field" + description: "This dictionary contains the per-entry metadata for the _cheminfo_smiles field." + x-optimade-type: "dictionary" + type: + - "object" + - "null" + properties: + _cheminfo_specification_name: + description: |- + A name of the specification the given SMILES string conforms to. + Takes value from an enumeration set containing 'IUPAC SMILES+' (https://github.com/IUPAC/IUPAC_SMILES_plus), 'OpenSMILES' (http://opensmiles.org/opensmiles.html) and 'other' (none of the above). + x-optimade-type: "string" + type: + - "string" + enum: + - "IUPAC SMILES+" + - "OpenSMILES" + - "other" + examples: + - "IUPAC SMILES+" + - "OpenSMILES" + x-optimade-unit: "inapplicable" + _cheminfo_specification_name_other: + description: |- + A name of the specification the given SMILES string conforms to, if different from the enumerator values for '_cheminfo_specification_name'. + x-optimade-type: "string" + type: + - "string" + examples: + - "Daylight" + - "OpenBabel" + x-optimade-unit: "inapplicable" + _cheminfo_specification_version: + description: |- + The version of the SMILES specification given in '_cheminfo_specification_name'. + If '_cheminfo_specification_name_other' contains the name of a software library used to generate SMILES, '_cheminfo_specification_version' MUST be the version of this software library. + x-optimade-type: "string" + type: + - "string" + examples: + - "1.0" + - "a76e26b32e6f0d18f7dd0cadf1b23449baebb04e" + x-optimade-unit: "inapplicable" + x-optimade-unit: "inapplicable" +x-optimade-unit: "inapplicable"