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Simplified Molecular-input Line-entry System
The SIMPLIFIED MOLECULAR-INPUT LINE-ENTRY SYSTEM (SMILES) is a specification in form of a line notation for describing the structure of chemical species 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. The original SMILES specification was initiated in the 1980s. It has since been modified and extended. In 2007, an open standard called "OpenSMILES" was developed in the open-source chemistry community. Other 'linear' notations include the Wiswesser Line Notation (WLN), ROSDAL and SLN . CONTENTS * 1 History * 2 Terminology * 3 Graph-based definition * 4 Description * 4.1 Atoms * 4.2 Bonds * 4.3 Rings * 4.4 Aromaticity
Aromaticity
* 4.5 Branching * 4.6 Stereochemistry * 4.7 Isotopes * 4.8 Examples * 4.9 Other examples of SMILES * 5 Extensions * 6 Conversion * 7 See also * 8 References * 9 Further reading * 10 External links * 10.1 SMILES related software utilities HISTORYThe original SMILES specification was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s
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Smiles (other)
SMILES or SMILES may refer to: People * Samuel Smiles , Scottish author and reformer; biographer of engineers and author of Self- Help
Help
* Tom Smiles , English professional footballer Culture * "Smiles", a 1917 song written by J. Will Callahan and Lee S. Roberts, from the Broadway revue The Passing Show of 1918 * Smiles (Hitomi Shimatani song) 2009 theme for the Japanese film Parallel * Smiles
Smiles
(musical), a 1930 Broadway musical with music by Vincent Youmans Other * Smiles, slang for recreational drug compounds believed to contain the hallucinogenic designer drug 2C-I * Smiles S.A. , the frequent flyer program of Gol Transportes Aéreos and Varig
Varig
* SMILES, Simplified molecular-input line-entry system , chemistry notationSEE ALSO * Smile (other) This disambiguation page lists articles associated with the title SMILES. If an internal link led you here, you may wish to change the link to point directly to the intended article. Retrieved from "https://en.wikipedia.org/w/index.php?title= Smiles
Smiles
additional terms may apply. By using this site, you agree to the Terms of Use and Privacy Policy .® is a registered trademark of the Wikimedia Foundation, Inc
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Media Type
A MEDIA TYPE (also MIME TYPE and CONTENT TYPE) is a two-part identifier for file formats and format contents transmitted on the Internet . The Internet Assigned Numbers Authority (IANA) is the official authority for the standardization and publication of these classifications. Media types were originally defined in Request for Comments 2045 in November 1996 as a part of _ MIME (Multipurpose Internet Mail Extensions)_ specification, for denoting type of email message content and attachments; hence the name _ MIME type_. Media types are also used by other internet protocols such as HTTP and document file formats such as HTML , for similar purpose. CONTENTS* 1 Naming * 1.1 Common examples * 1.2 Registration trees * 1.2.1 Standards tree * 1.2.2 Vendor tree * 1.2.3 Personal or Vanity tree * 1.2.4 Unregistered x. tree * 1.3 Suffix * 2 Mailcap * 3 mime.types * 3.1 Netscape use * 4 See also * 5 References * 6 External links NAMINGA media type is composed of a _type_, a _subtype_, and optional parameters. As an example, an HTML file might be designated text/html; charset=UTF-8. In this example text is the type, html is the subtype, and charset= UTF-8 is an optional parameter indicating the character encoding
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Line Notation
LINE NOTATION is a typographical notation system using ASCII characters, most often used for chemical nomenclature . CONTENTS * 1 Chemistry * 2 Mathematics * 3 Music * 4 Chess CHEMISTRY * Dyson / IUPAC (1944) * Hayward (1961) * International Chemical Identifier (InChI) * Wiswesser Line Notation (WLN) (1952) * Simplified molecular input line entry specification (SMILES) * Smiles arbitrary target specification (SMARTS) * SYBYL Line Notation (SLN)MATHEMATICS * Internet shorthand notation * TeX
TeX
MUSIC * GUIDO music notation CHESS * Forsyth–Edwards Notation Retrieved from "https://en.wikipedia.org/w/index.php?title=Line_notation additional terms may apply. By using this site, you agree to the Terms of Use and Privacy Policy .® is a registered trademark of the Wikimedia Foundation, Inc
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Chemical Species
CHEMICAL SPECIES are atoms , molecules , molecular fragments, ions , etc., subjected to a chemical process or to a measurement . Generally, a chemical species is an ensemble of chemically identical molecular entities that can explore the same set of molecular energy levels on a characteristic or delineated time scale. The term may be applied equally to a set of chemically identical atomic or molecular structural units. In supramolecular chemistry , chemical species are those supramolecular structures whose interactions and associations are brought about via intermolecular bonding and debonding actions, and function to form the basis of this branch of chemistry. SEE ALSO * List of particles REFERENCES * ^ IUPAC Gold Book definition of chemical species _ This chemistry -related article is a stub . You can help Wikipedia by expanding it ._ * v * t * e Retrieved from "https://en.wikipedia.org/w/index.php?title=Chemical_species additional terms may apply. By using this site, you agree to the Terms of Use and Privacy Policy .® is a registered trademark of the Wikimedia Foundation, Inc
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ASCII
ASCII
ASCII
(/ˈæski/ (_ listen ) ASS-kee_ ), :6 abbreviated from AMERICAN STANDARD CODE FOR INFORMATION INTERCHANGE, is a character encoding standard (the Internet Assigned Numbers Authority (IANA) prefers the name US- ASCII
ASCII
). ASCII
ASCII
codes represent text in computers, telecommunications equipment , and other devices. Most modern character-encoding schemes are based on ASCII, although they support many additional characters. ASCII
ASCII
chart from a 1972 printer manual (b1 is the least significant bit). CONTENTS * 1 Overview * 2 History * 3 Design considerations * 3.1 Bit
Bit
width * 3.2 Internal organization * 3.3 Character order * 4 Character groups * 4.1 Control characters * 4.2 Printable characters * 4.3 Character set * 5 Use * 6 Variants and derivations * 6.1 7-bit codes * 6.2 8-bit codes * 6.3 Unicode
Unicode
* 7 See also * 8 Notes * 9 References * 10 Further reading * 11 External links OVERVIEW ASCII
ASCII
was developed from telegraph code
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String (computer Science)
In computer programming , a STRING is traditionally a sequence of characters , either as a literal constant or as some kind of variable. The latter may allow its elements to be mutated and the length changed, or it may be fixed (after creation). A string is generally understood as a data type and is often implemented as an array data structure of bytes (or words ) that stores a sequence of elements, typically characters, using some character encoding . A string may also denote more general arrays or other sequence (or list ) data types and structures. Depending on programming language and precise data type used, a variable declared to be a string may either cause storage in memory to be statically allocated for a predetermined maximum length or employ dynamic allocation to allow it to hold a variable number of elements. When a string appears literally in source code , it is known as a string literal or an anonymous string. In formal languages , which are used in mathematical logic and theoretical computer science , a string is a finite sequence of symbols that are chosen from a set called an alphabet
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Molecule Editor
A MOLECULE EDITOR is a computer program for creating and modifying representations of chemical structures . Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space , via 2D computer graphics or 3D computer graphics , respectively. Two-dimensional output is used as illustrations or to query chemical databases . Three-dimensional output is used to build molecular models, usually as part of molecular modelling software packages. Database molecular editors such as Leatherface, RECAP, and Molecule Slicer allow large numbers of molecules to be modified automatically according to rules such as 'deprotonate carboxylic acids' or 'break exocyclic bonds' that can be specified by a user. Molecule editors typically support reading and writing at least one file format or line notation . Examples of each include Molfile and simplified molecular input line entry specification (SMILES), respectively. Files generated by molecule editors can be displayed by molecular graphics tools
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Two-dimensional
In physics and mathematics , TWO-DIMENSIONAL SPACE or BI-DIMENSIONAL SPACE is a geometric model of the planar projection of the physical universe . The two dimensions are commonly called length and width. Both directions lie in the same plane . A sequence of _n_ real numbers can be understood as a location in _n_-dimensional space. When _n_ = 2, the set of all such locations is called two-dimensional space or bi-dimensional space, and usually is thought of as a Euclidean space . CONTENTS * 1 History * 2 In geometry * 2.1 Coordinate systems * 2.2 Polytopes * 2.2.1 Convex * 2.2.2 Degenerate (spherical) * 2.2.3 Non-convex * 2.3 Circle * 2.4 Other shapes * 3 In linear algebra * 3.1 Dot product, angle, and length * 4 In calculus * 4.1 Gradient * 4.2 Line integrals and double integrals * 4.3 Fundamental theorem of line integrals * 4.4 Green\'s theorem * 5 In topology * 6 In graph theory * 7 References * 8 See also HISTORYBooks I through IV and VI of Euclid\'s Elements dealt with two-dimensional geometry, developing such notions as similarity of shapes, the Pythagorean theorem (Proposition 47), equality of angles and areas , parallelism, the sum of the angles in a triangle, and the three cases in which triangles are "equal" (have the same area), among many other topics
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Dimension
In physics and mathematics , the DIMENSION of a mathematical space (or object) is informally defined as the minimum number of coordinates needed to specify any point within it. Thus a line has a dimension of one because only one coordinate is needed to specify a point on it – for example, the point at 5 on a number line. A surface such as a plane or the surface of a cylinder or sphere has a dimension of two because two coordinates are needed to specify a point on it – for example, both a latitude and longitude are required to locate a point on the surface of a sphere. The inside of a cube , a cylinder or a sphere is three-dimensional because three coordinates are needed to locate a point within these spaces. In classical mechanics , space and time are different categories and refer to absolute space and time . That conception of the world is a four-dimensional space but not the one that was found necessary to describe electromagnetism . The four dimensions of spacetime consist of events that are not absolutely defined spatially and temporally, but rather are known relative to the motion of an observer . Minkowski space first approximates the universe without gravity ; the pseudo-Riemannian manifolds of general relativity describe spacetime with matter and gravity
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Open Standard
An OPEN STANDARD is a standard that is publicly available and has various rights to use associated with it, and may also have various properties of how it was designed (e.g. open process). There is no single definition and interpretations vary with usage. The terms open and standard have a wide range of meanings associated with their usage. There are a number of definitions of open standards which emphasize different aspects of openness, including the openness of the resulting specification, the openness of the drafting process, and the ownership of rights in the standard. The term "standard" is sometimes restricted to technologies approved by formalized committees that are open to participation by all interested parties and operate on a consensus basis. The definitions of the term open standard used by academics, the European Union and some of its member governments or parliaments such as Denmark, France, and Spain preclude open standards requiring fees for use, as do the New Zealand, South African and the Venezuelan governments. On the standard organisation side, the World Wide Web Consortium (W3C) ensures that its specifications can be implemented on a royalty-free basis. Many definitions of the term standard permit patent holders to impose "reasonable and non-discriminatory licensing" royalty fees and other licensing terms on implementers or users of the standard
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Wiswesser Line Notation
WISWESSER LINE NOTATION, also referred to as WLN, invented by William J. Wiswesser in 1949, was the first line notation capable of precisely describing complex molecules . It was the basis of ICI Ltd 's CROSSBOW database system developed in the late 1960s. It was also the tool used to develop the CAOCI (Commercially Available Organic Chemical Intermediates) database, the datafile from which Accelrys' (successor to MDL) ACD file was developed. WLN is still being extensively used by BARK Information Services. EXAMPLES * L66J BMR& DSWQ IN1&1: 6-dimethylamino-4-phenylamino-naphthalene-2-sulfonic acid REFERENCES * ^ William J. Wiswesser (1982). "How the WLN began in 1949 and how it might be in 1999". _J. Chem. Inf. Comput. Sci. _ 22 (2): 88–93. doi :10.1021/ci00034a005 . * ^ Andrew Dalke (October 15, 2003). "WLN – History of Chemical Nomenclature"
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SYBYL Line Notation
The SYBYL LINE NOTATION or SLN is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings . SLN differs from SMILES in several significant ways. SLN can specify molecules, molecular queries, and reactions in a single line notation whereas SMILES handles these through language extensions. SLN has support for relative stereochemistry , it can distinguish mixtures of enantiomers from pure molecules with pure but unresolved stereochemistry. In SMILES aromaticity is considered to be a property of both atoms and bonds whereas in SLN it is a property of bonds. EXAMPLESElemental atoms are specified by the standard abbreviation of the chemical elements. Atom attributes follow the atom name in square brackets. C indicates carbon-14 isotope. Hydrogens are normally explicitly specified as a shorthand, CH4 is the SLN for methane. In addition to elemental atoms SLN supports the specification of wild card atoms: Any (match any atom), and Hev (match any heavy atom). It also has an extensive Markush syntax for specifying combinatorial libraries and RGROUP queries. SLN has several query atom types for matching groups of atoms. Each type has the group name, followed by an optional positive integer. GROUP DESCRIPTION R Used to match a side chain. Matched atoms must not have any connection to the core X Used to match side chains and rings
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Duluth, Minnesota
DULUTH /ˈdʌlʌθ/ ( listen ) is a major port city in the U.S. state of Minnesota
Minnesota
and the county seat of Saint Louis County . Duluth has a population of 86,110 and is the second-largest city on Lake Superior 's shores, after Thunder Bay, Ontario
Ontario
, in Canada
Canada
; it has the largest metropolitan area on the lake . The Duluth MSA had a population of 279,771 in 2010, the second-largest in Minnesota. Situated on the north shore of Lake Superior
Lake Superior
at the westernmost point of the Great Lakes, Duluth is accessible to oceangoing vessels from the Atlantic Ocean
Atlantic Ocean
2,300 miles (3,700 km) away via the Great Lakes Waterway and the Saint Lawrence Seaway
Saint Lawrence Seaway
. Duluth forms a metropolitan area with neighboring Superior, Wisconsin , called the Twin Ports . The cities share the Duluth–Superior harbor and together are the Great Lakes' largest port, transporting coal , iron ore (taconite ), and grain
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Corwin Hansch
CORWIN HERMAN HANSCH (October 6, 1918 – May 8, 2011) was a Professor of Chemistry at Pomona College in California
California
. He became known as the 'father of computer-assisted molecule design.' CONTENTS * 1 Early life and childhood * 2 Education * 3 Career * 4 Death * 5 Notes * 6 Bibliography * 7 References * 8 See also * 9 External links EARLY LIFE AND CHILDHOODHe was born on October 6, 1918 in Kenmare , North Dakota
North Dakota
. EDUCATIONHe earned a B.S. from the University of Illinois in 1940 and a Ph.D. from New York University in 1944. CAREERHansch worked on the Manhattan Project
Manhattan Project
at the University of Chicago and as a group leader at DuPont Nemours in Richland, Washington. In February 1946 he received an academic position at Pomona College . Hansch taught Organic Chemistry for many years at Pomona College, and was known for giving complex lectures without using notes. His course in Physical Bio-Organic Medicinal Chemistry was ground-breaking at an undergraduate level. Hansch may be best known as the father of the concept of quantitative structure-activity relationship (QSAR), the quantitative correlation of the physicochemical properties of molecules with their biological activities
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Environmental Protection Agency
The UNITED STATES ENVIRONMENTAL PROTECTION AGENCY (EPA or sometimes USEPA) is an agency of the federal government of the United States which was created for the purpose of protecting human health and the environment by writing and enforcing regulations based on laws passed by Congress . President Richard Nixon
Richard Nixon
proposed the establishment of EPA and it began operation on December 2, 1970, after Nixon signed an executive order . The order establishing the EPA was ratified by committee hearings in the House and Senate. The agency is led by its Administrator , who is appointed by the President and approved by Congress. The current Administrator is Scott Pruitt
Scott Pruitt
. The EPA is not a Cabinet department, but the Administrator is normally given cabinet rank . The EPA has its headquarters in Washington, D.C. , regional offices for each of the agency's ten regions , and 27 laboratories. The agency conducts environmental assessment, research, and education. It has the responsibility of maintaining and enforcing national standards under a variety of environmental laws, in consultation with state, tribal, and local governments. It delegates some permitting, monitoring, and enforcement responsibility to U.S. states and the federally recognized tribes . EPA enforcement powers include fines, sanctions , and other measures
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