Skip to content

Slot: smiles

A string encoding of a molecular graph, no chiral or isotopic information. There are usually a large number of valid SMILES which represent a given structure. For example, CCO, OCC and C(O)C all specify the structure of ethanol.

URI: nmdc:smiles

Applicable Classes

Name Description Modifies Slot
ChemicalEntity An atom or molecule that can be represented with a chemical formula no

Properties

  • Range: String

  • Multivalued: True

Identifier and Mapping Information

Schema Source

LinkML Source

name: smiles
description: A string encoding of a molecular graph, no chiral or isotopic information.
  There are usually a large number of valid SMILES which represent a given structure.
  For example, CCO, OCC and C(O)C all specify the structure of ethanol.
from_schema: https://w3id.org/nmdc/nmdc
rank: 1000
alias: smiles
domain_of:
- ChemicalEntity
range: string
multivalued: true