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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
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
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Open-chain Compound
In chemistry, an open-chain compound (also spelled as open chain compound) or acyclic compound (Greek prefix "α", without and "κύκλος", cycle) is a compound with a linear structure, rather than a cyclic one.[1] An open-chain compound having no side chains is called a straight-chain compound (also spelled as straight chain compound).[2][3] Many of the simple molecules of organic chemistry, such as the alkanes and alkenes, have both linear and ring isomers, that is, both acyclic and cyclic, with the latter often classified as aromatic. For those with 4 or more carbons, the linear forms can have straight-chain or branched-chain isomers. The lowercase prefix n- denotes the straight-chain isomer; for example, n-butane is straight-chain butane, whereas i-butane is isobutane. Cycloalkanes are isomers of alkenes, not of alkanes, because the ring's closure involves a C=C bond
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Atom
An atom is the smallest constituent unit of ordinary matter that has the properties of a chemical element. Every solid, liquid, gas, and plasma is composed of neutral or ionized atoms. Atoms are extremely small; typical sizes are around 100 picometers (a ten-billionth of a meter, in the short scale). Atoms are small enough that attempting to predict their behavior using classical physics – as if they were billiard balls, for example – gives noticeably incorrect predictions due to quantum effects. Through the development of physics, atomic models have incorporated quantum principles to better explain and predict the behavior. Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and typically a similar number of neutrons. Protons and neutrons are called nucleons. More than 99.94% of an atom's mass is in the nucleus
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Media Type
A media type (also MIME type and content type)[1] is a two-part identifier for file formats and format contents transmitted on the Internet. The Internet
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
Internet
Mail Extensions) specification, for denoting type of email message content and attachments;[2] hence the name MIME type. Media types are also used by other internet protocols such as HTTP[3] and document file formats such as HTML,[4] for similar purpose.Contents1 Naming1.1 Common examples 1.2 Registration trees1.2.1 Standards tree 1.2.2 Vendor tree 1.2.3 Personal or Vanity tree 1.2.4 Unregistered x
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Molecular Configuration
The molecular configuration of a molecule is the permanent geometry that results from the spatial arrangement of its bonds. The ability of the same set of atoms to form two or more molecules with different configurations is stereoisomerism. Used as drugs, compounds with different configuration normally have different physiological activity, including the desired pharmacological effect, the toxicology and the metabolism.[1] Configuration is distinct from chemical conformation, a shape attainable by bond rotations. See also[edit]Absolute configurationExternal links[edit]The IUPAC definition of "configuration"References[edit]^ Everhardus Ariëns: Stereochemistry, a basis for sophisticated nonsense in pharmacokinetics and clinical pharmacology, European Journal of Clinical Pharmacology 26 (1984) 663-668, doi:10.1007/BF00541922.This chemistry-related article is a stub
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Isotope
Isotopes
Isotopes
are variants of a particular chemical element which differ in neutron number. All isotopes of a given element have the same number of protons in each atom. The term isotope is formed from the Greek roots isos (ἴσος "equal") and topos (τόπος "place"), meaning "the same place"; thus, the meaning behind the name is that different isotopes of a single element occupy the same position on the periodic table. The number of protons within the atom's nucleus is called atomic number and is equal to the number of electrons in the neutral (non-ionized) atom. Each atomic number identifies a specific element, but not the isotope; an atom of a given element may have a wide range in its number of neutrons
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Depth-first Search
Depth-first search
Depth-first search
(DFS) is an algorithm for traversing or searching tree or graph data structures. One starts at the root (selecting some arbitrary node as the root in the case of a graph) and explores as far as possible along each branch before backtracking. A version of depth-first search was investigated in the 19th century by French mathematician Charles Pierre Trémaux[1] as a strategy for solving mazes.[2][3]Contents1 Properties 2 Example 3 Output of a depth-first search3.1 DFS ordering 3.2 Vertex orderings4 Pseudocode 5 Applications 6 Complexity 7 See also 8 Notes 9 References 10 External linksProperties[edit] The time and space analysis of DFS differs according to its application area. In theoretical computer science, DFS is typically used to traverse an entire graph, and takes time Θ(V + E),[4] linear in the size of the graph
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Tree Traversal
In computer science, tree traversal (also known as tree search) is a form of graph traversal and refers to the process of visiting (checking and/or updating) each node in a tree data structure, exactly once. Such traversals are classified by the order in which the nodes are visited. The following algorithms are described for a binary tree, but they may be generalized to other trees as well.Contents1 Types1.1 Data structures for tree traversal 1.2 Depth-first search1.2.1 Pre-order 1.2.2 In-order 1.2.3 Post-order 1.2.4 Generic tree1.3 Breadth-first search 1.4 Other types2 Applications 3 Implementations3.1 Depth-first search3.1.1 Pre-order 3.1.2 In-order 3.1.3 Post-order 3.1.4 Morris in-order traversal using threading3.2 Breadth-first search4 Infinite trees 5 References 6 External linksTypes[edit] Unlike linked lists, one-dimensional arrays and other linear data structures, which are canonically traversed in linear order, trees may be traversed in multiple ways
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Chemical Graph
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds.[1] For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph or hydrogen-suppressed molecular graph is the molecular graph with hydrogen vertices deleted. Molecular graphs can distinguish between structural isomers, compounds which have the same molecular formula but non-isomorphic graphs - such as isopentane and neopentane
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Spanning Tree (mathematics)
In the mathematical field of graph theory, a spanning tree T of an undirected graph G is a subgraph that is a tree which includes all of the vertices of G, with minimum possible number of edges. In general, a graph may have several spanning trees, but a graph that is not connected will not contain a spanning tree (but see Spanning forests below)
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Chemical Element
A chemical element is a species of atoms having the same number of protons in their atomic nuclei (that is, the same atomic number, or Z).[1] 118 elements are identified, of which the first 94 occur naturally on Earth
Earth
with the remaining 24 being synthetic elements. There are 80 elements that have at least one stable isotope and 38 that have exclusively radionuclides, which decay over time into other elements. Iron
Iron
is the most abundant element (by mass) making up Earth, while oxygen is the most common element in the Earth's crust.[2] Chemical elements constitute all of the ordinary matter of the universe
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OpenEye Scientific Software
Science (from Latin scientia, meaning "knowledge")[2][3]:58 is a systematic enterprise that builds and organizes knowledge in the form of testable explanations and predictions about the universe.[a] Contemporary science is typically subdivided into the natural sciences which study the material world, the social sciences which study people and societies, and the formal sciences like mathematics
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Gold
Gold
Gold
is a chemical element with symbol Au (from Latin: aurum) and atomic number 79, making it one of the higher atomic number elements that occur naturally. In its purest form, it is a bright, slightly reddish yellow, dense, soft, malleable, and ductile metal. Chemically, gold is a transition metal and a group 11 element. It is one of the least reactive chemical elements and is solid under standard conditions. Gold
Gold
often occurs in free elemental (native) form, as nuggets or grains, in rocks, in veins, and in alluvial deposits. It occurs in a solid solution series with the native element silver (as electrum) and also naturally alloyed with copper and palladium
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Water
Water
Water
is a transparent, tasteless, odorless, and nearly colorless chemical substance that is the main constituent of Earth's streams, lakes, and oceans, and the fluids of most living organisms. Its chemical formula is H2O, meaning that each of its molecules contains one oxygen and two hydrogen atoms that are connected by covalent bonds. Strictly speaking, water refers to the liquid state of a substance that prevails at standard ambient temperature and pressure; but it often refers also to its solid state (ice) or its gaseous state (steam or water vapor). It also occurs in nature as snow, glaciers, ice packs and icebergs, clouds, fog, dew, aquifers, and atmospheric humidity. Water
Water
covers 71% of the Earth's surface.[1] It is vital for all known forms of life
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Titanium
Titanium
Titanium
is a chemical element with symbol Ti and atomic number 22. It is a lustrous transition metal with a silver color, low density, and high strength. Titanium
Titanium
is resistant to corrosion in sea water, aqua regia, and chlorine. Titanium
Titanium
was discovered in Cornwall, Great Britain, by William Gregor in 1791, and was named by Martin Heinrich Klaproth
Martin Heinrich Klaproth
after the Titans of Greek mythology. The element occurs within a number of mineral deposits, principally rutile and ilmenite, which are widely distributed in the Earth's crust
Earth's crust
and lithosphere, and it is found in almost all living things, water bodies, rocks, and soils.[5] The metal is extracted from its principal mineral ores by the Kroll[6] and Hunter processes
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Anion
An ion (/ˈaɪən, -ɒn/)[1] is an atom or molecule that has a non-zero net electrical charge (its total number of electrons is not equal to its total number of protons). A cation is a positively-charged ion, while an anion is negatively charged. Because of their opposite electric charges, cations and anions attract each other and readily form ionic compounds, such as salts. Ions can be created by chemical means, such as the dissolution of a salt into water, or by physical means, such as passing a direct current through a conducting solution, which will dissolve the anode via ionization. Ions consisting of only a single atom are atomic or monatomic ions
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