Predicate Proposal - Canonical SMILES

Field Name: Canonical SMILES

Definition: Canonical SMILES is the canonical form of the simplified molecular-input line-entry system, a format to describe the connectivity and chirality of a molecule.

Canonical SMILES will only be applicable to entities that are chemical elements or compounds. Entities that are named after a chemical compound should not have Canonical SMILES data.

Canonical SMILES for a chemical entity can be obtained by using the National Library of Medicine PubChem database.

Tooltip definition of the predicate: Canonical form of the simplified molecular-input line-entry system

Type of value (one of the following): text

# of accepted values (one of the following): single

Constraints: Should only be applied to entities that are chemical elements or compounds.

Citation Required?: yes

Examples of proper use:

Serotonin’ ‘Canonical SMILES’ is ‘{C1=CC2=C(C=C1O)C(=CN2)CCN’ - Citation: Serotonin | C10H12N2O - PubChem

Examples of improper use:

Copper (company)’ ‘Canonical SMILES’ is ‘[Cu]’ is incorrect because this entity is not the chemical element Copper, but instead a company with the name of the element.

Usage in other schemas:
Wikidata: canonical SMILES - Wikidata

Canonical SMILES predicate vote

  • Yes, implement this predicate
  • No - do not implement

0 voters

Based on the voting above, the predicate definition above has been approved. It will be added as a web3 predicate in Golden soon!

This thread will now be closed and tagged appropriately.