Difference between revisions of "SMILES (language)"
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'''SMILES''' or the '''Simplified Molecular-Input Line-Entry System''' is a line notation "language" used by chemical information systems to represent a molecule and to communicate its structure from one place to another using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.<ref name="SMILESTheory">{{cite web |url=http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html |title=SMILES - A Simplified Chemical Language |publisher=Daylight Chemical Information Systems, Inc |accessdate=15 February 2013}}</ref> | '''SMILES''' or the '''Simplified Molecular-Input Line-Entry System''' is a line notation "language" used by chemical information systems to represent a molecule and to communicate its structure from one place to another using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.<ref name="SMILESTheory">{{cite web |url=http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html |title=SMILES - A Simplified Chemical Language |publisher=Daylight Chemical Information Systems, Inc |accessdate=15 February 2013}}</ref> | ||
The original SMILES specification was developed by Arthur and David Weininger | The original SMILES specification was developed by Arthur and David Weininger in the late 1980s<ref name="InfoMesaBook">{{cite book |url=http://books.google.com/books?id=txTbgtUbJRgC&pg=PA84 |author=Regis, Edward |title=The Info Mesa: Science, Business, and New Age Alchemy on the Santa Fe Plateau |location=New York |publisher=W. W. Norton & Company |year=2003 |page=84 |isbn=0393021238}}</ref>, with funding assistance from the [[United States Environmental Protection Agency|Environmental Protection Agency]]'s Mid-Continent Ecology Division-Duluth.<ref name="EPASMILES">{{cite web |url=http://www.epa.gov/med/Prods_Pubs/smiles.htm |title=SMILES Tutorial: What is SMILES? |publisher=United States Environmental Protection Agency |date=10 February 2009 |accessdate=15 February 2013}}</ref> It has since been modified and extended by others, most notably by Daylight Chemical Information Systems Inc. | ||
In 2007, an open standard called "OpenSMILES" was developed by the Blue Obelisk open-source chemistry community.<ref name="OSBO">{{cite web |url=http://www.opensmiles.org/opensmiles.html |title=OpenSMILES specification |publisher=Blue Obelisk Community |date=17 November 2012 |accessdate=15 February 2013}}</ref> Other linear notations include the Wiswesser Line Notation (WLN), ROSDAL, and SYBYL Line Notation. | In 2007, an open standard called "OpenSMILES" was developed by the Blue Obelisk open-source chemistry community.<ref name="OSBO">{{cite web |url=http://www.opensmiles.org/opensmiles.html |title=OpenSMILES specification |publisher=Blue Obelisk Community |date=17 November 2012 |accessdate=15 February 2013}}</ref> Other linear notations include the Wiswesser Line Notation (WLN), ROSDAL, and SYBYL Line Notation. | ||
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===SMARTS=== | ===SMARTS=== | ||
[[SMARTS (language)|SMARTS]] is related to the SMILES line notation that is used to encode molecular structures, and like SMILES it was originally developed by David Weininger and colleagues at Daylight Chemical Information Systems.<ref name="InfoMesaBook" /> | [[SMARTS (language)|SMARTS]] (SMiles ARbitrary Target Specification) is related to the SMILES line notation that is used to encode molecular structures, and like SMILES it was originally developed by David Weininger and colleagues at Daylight Chemical Information Systems.<ref name="InfoMesaBook" /> | ||
==See also== | ==See also== | ||
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==References== | ==References== | ||
<references /> | <references /> | ||
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Latest revision as of 16:28, 22 August 2014
SMILES or the Simplified Molecular-Input Line-Entry System is a line notation "language" used by chemical information systems to represent a molecule and to communicate its structure from one place to another using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.[1]
The original SMILES specification was developed by Arthur and David Weininger in the late 1980s[2], with funding assistance from the Environmental Protection Agency's Mid-Continent Ecology Division-Duluth.[3] It has since been modified and extended by others, most notably by Daylight Chemical Information Systems Inc.
In 2007, an open standard called "OpenSMILES" was developed by the Blue Obelisk open-source chemistry community.[4] Other linear notations include the Wiswesser Line Notation (WLN), ROSDAL, and SYBYL Line Notation.
SMARTS
SMARTS (SMiles ARbitrary Target Specification) is related to the SMILES line notation that is used to encode molecular structures, and like SMILES it was originally developed by David Weininger and colleagues at Daylight Chemical Information Systems.[2]
See also
Further reading
- "SMILES - A Simplified Chemical Language". Daylight Chemical Information Systems, Inc. http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html.
References
- ↑ "SMILES - A Simplified Chemical Language". Daylight Chemical Information Systems, Inc. http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html. Retrieved 15 February 2013.
- ↑ 2.0 2.1 Regis, Edward (2003). The Info Mesa: Science, Business, and New Age Alchemy on the Santa Fe Plateau. New York: W. W. Norton & Company. p. 84. ISBN 0393021238. http://books.google.com/books?id=txTbgtUbJRgC&pg=PA84.
- ↑ "SMILES Tutorial: What is SMILES?". United States Environmental Protection Agency. 10 February 2009. http://www.epa.gov/med/Prods_Pubs/smiles.htm. Retrieved 15 February 2013.
- ↑ "OpenSMILES specification". Blue Obelisk Community. 17 November 2012. http://www.opensmiles.org/opensmiles.html. Retrieved 15 February 2013.
