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

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

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

Contact

Tim Vandermeersch   timvdm

Contributors

submitter Charles Tapley Hoyt   0000-0003-4423-4370   cthoyt

contributor Nisha Sharma   0009-0006-4755-1039   NishaSharma14

Mappings from records in Bioregistry to external registries comprises the metaregistry. This resource has 3 mappings to external registries with 3 unique external prefixes.

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.

Additional providers curated in the Bioregistry are listed here. These are typically inherited from Identifiers.org or Prefix Commons, and need extra curation.