standards > model/format > DOI:10.25504/FAIRsharing.qv4b3c


ready Simplified Molecular Input Line Entry Specification Format

Abbreviation: SMILES


General Information
This format is an open specification version of the SMILES language, a typographical line notation for specifying chemical structure. It is hosted under the banner of the Blue Obelisk project, with the intent to solicit contributions and comments from the entire computational chemistry community.



How to cite this record FAIRsharing.org: SMILES; Simplified Molecular Input Line Entry Specification Format; DOI: https://doi.org/10.25504/FAIRsharing.qv4b3c; Last edited: July 17, 2018, 10:01 a.m.; Last accessed: Nov 13 2018 4:18 a.m.


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Record updated: July 17, 2018, 9:39 a.m. by egonw.

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Publications

mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code.

Brefo-Mensah EK,Palmer M
J Cheminform 2012

View Paper (PubMed) View Publication

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

Weininger D.
Journal of Chemical Information and Modeling 1988

View Publication

SMILES. 2. Algorithm for generation of unique SMILES notation

Weininger D, Weininger A, Weininger JL
Journal of Chemical Information and Modeling. 1989

View Publication

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

Weininger D.
Journal of Chemical Information and Modeling. 1990

View Publication

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Implementing Databases (8)
Bitter Compounds Database
BitterDB is a free and searchable database of bitter compounds. Compounds can be searched by name, chemical structure, similarity to other bitter compounds, association with a particular human bitter taste receptor, and so on. The database also contains information on mutations in bitter taste re- ceptors that were shown to influence receptor activation by bitter compounds. The aim of BitterDB is to facilitate studying the chemical features associated with bitterness.

Nematode.net
Nematode.net is the home page of the parasitic nematode EST project at The Genome Institute at Washington University in St. Louis. The site was established in 2000 as a component of the NIH-NIAID grant "A Genomic Approach to Parasites from the Phylum Nematoda". While Nematode.net started as a project site, over the years it became a community resource dedicated to the study of parasitic nematodes.

Chemical Component Dictionary
The Chemical Component Dictionary is an external reference file describing all residue and small molecule components found in Protein Data Bank entries. It contains detailed chemical descriptions for standard and modified amino acids/nucleotides, small molecule ligands, and solvent molecules. Each chemical definition includes descriptions of chemical properties such as stereochemical assignments, aromatic bond assignments, idealized coordinates, chemical descriptors (SMILES & InChI), and systematic chemical names.

enviPath
enviPath is both a database and a prediction system, for the microbial biotransformation of organic environmental contaminants. The database provides the possibility to store and view experimentally observed biotransformation pathways, and supports the annotation of pathways with experimental and environmental conditions. The pathway prediction system provides different relative reasoning models to predict likely biotransformation pathways and products.

SwissLipids
SwissLipids is an expert-curated resource that provides a framework for the integration of lipid and lipidomic data with biological knowledge and models. SwissLipids is updated daily.

MetaNetX
MetaNetX/MNXref is a database for reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks. The tools developed at MetaNetX are useful for accessing, analysing and manipulating metabolic networks. MetaNetX goal is to automate model construction and genome annotation for large-scale metabolic networks.

data.eNanoMapper.net
data.eNanoMapper.net is a public database hosting nanomaterials characterization data and biological and toxicological information. The database provides various possibilities to search and explore information, and to download data in various standard formats. The database supports data upload through configurable Excel templates.

Wikidata
Free knowledge database project hosted by Wikimedia and edited by volunteers.

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