Documentation of SMILES (Simplified Molecular Input Line Entry System), a line notation (a typographical method using printable characters) for entering and representing molecules and reactions.
- Prefix
smiles- Keywords
- bioinformatics chemistry data analysis life science lipidomics metabolomics molecular entity structure
- Links
- Homepage Repository
- Publications
- 2012 mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code
- 1990 SMILES. 3. DEPICT. Graphical depiction of chemical structures
- 1989 SMILES. 2. Algorithm for generation of unique SMILES notation
- 1988 SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
- References
- GitHub Issue https://github.com/biopragmatics/bioregistry/issues/931
Identifier Standards
- Pattern for Local Unique Identifiers
-
Local identifiers in Simplified molecular-input line-entry system should match this regular expression:
^[A-Za-z0-9+\-\*=#$:().>/\\\[\]%]+$ - Example Local Unique Identifier
- CC2(C)C\1CCC(C)/C=C/12 Resolve
- Pattern for CURIES
-
Compact URIs (CURIEs) constructed from Simplified molecular-input line-entry system should match this regular expression:
^smiles:[A-Za-z0-9+\-\*=#$:().>/\\\[\]%]+$ - Example CURIE
- smiles:CC2(C)C\1CCC(C)/C=C/12
Contacts
- Contact
- Tim Vandermeersch 0000-0001-7542-0286 timvdm
- Contributors
- submitter Charles Tapley Hoyt 0000-0003-4423-4370 cthoyt
- contributor Nisha Sharma 0009-0006-4755-1039 NishaSharma14
Metaregistry Simplified molecular-input line-entry system
The metaregistry provides mappings between the Bioregistry and other registries. There are 3 mappings to external registries for this resource with 3 unique external prefixes.
| Registry Name | Registry Metaprefix | External Prefix | Curate |
|---|---|---|---|
FAIRSharing
|
fairsharing |
FAIRsharing.qv4b3c
|
|
Wikidata
|
wikidata |
P233
|
|
|
Wikidata (E)
|
wikidata.entity |
Q466769
|
Providers
A provider turns a local unique identifiers from a resource into a URI. Many providers are also resolvable as URLs (i.e., they can be used in a web browser).
The local unique identifier CC2(C)C\1CCC(C)/C=C/12 is used to demonstrate the providers
available for Simplified molecular-input line-entry system. Some providers may use a different example, which is displayed in the table below.
A guide for curating additional providers can be found
here.
Extra Providers
Additional providers curated in the Bioregistry are listed here. These are typically inherited from Identifiers.org or Prefix Commons, and need extra curation.