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Graph Canonization
In graph theory, a branch of mathematics, graph canonization is the problem of finding a canonical form of a given graph ''G''. A canonical form is a labeled graph Canon(''G'') that is isomorphic to ''G'', such that every graph that is isomorphic to ''G'' has the same canonical form as ''G''. Thus, from a solution to the graph canonization problem, one could also solve the problem of graph isomorphism: to test whether two graphs ''G'' and ''H'' are isomorphic, compute their canonical forms Canon(''G'') and Canon(''H''), and test whether these two canonical forms are identical. The canonical form of a graph is an example of a complete graph invariant: every two isomorphic graphs have the same canonical form, and every two non-isomorphic graphs have different canonical forms... Conversely, every complete invariant of graphs may be used to construct a canonical form. The vertex set of an ''n''-vertex graph may be identified with the integers from 1 to ''n'', and using such an identif ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Graph Theory
In mathematics, graph theory is the study of ''graphs'', which are mathematical structures used to model pairwise relations between objects. A graph in this context is made up of '' vertices'' (also called ''nodes'' or ''points'') which are connected by '' edges'' (also called ''links'' or ''lines''). A distinction is made between undirected graphs, where edges link two vertices symmetrically, and directed graphs, where edges link two vertices asymmetrically. Graphs are one of the principal objects of study in discrete mathematics. Definitions Definitions in graph theory vary. The following are some of the more basic ways of defining graphs and related mathematical structures. Graph In one restricted but very common sense of the term, a graph is an ordered pair G=(V,E) comprising: * V, a set of vertices (also called nodes or points); * E \subseteq \, a set of edges (also called links or lines), which are unordered pairs of vertices (that is, an edge is associated with t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Depth-first Search
Depth-first search (DFS) is an algorithm for traversing or searching tree or graph data structures. The algorithm starts at the root node (selecting some arbitrary node as the root node in the case of a graph) and explores as far as possible along each branch before backtracking. Extra memory, usually a stack, is needed to keep track of the nodes discovered so far along a specified branch which helps in backtracking of the graph. A version of depth-first search was investigated in the 19th century by French mathematician Charles Pierre Trémaux as a strategy for solving mazes. Properties 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 where , V, is the number of vertices and , E, the number of edges. This is linear in the size of the graph. In these applications it also uses space O(, V, ) in the worst case to store the stack of vertices on th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
SMILES
The simplified molecular-input line-entry system (SMILES) is a specification in the 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. History The original SMILES specification was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s. Acknowledged for their parts in the early development were "Gilman Veith and Rose Russo (USEPA) and Albert Leo and Corwin Hansch (Pomona College) for supporting the work, and Arthur Weininger (Pomona; Daylight CIS) and Jeremy Scofield (Cedar River Software, Renton, WA) for assistance in programming ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Substance
A chemical substance is a form of matter having constant chemical composition and characteristic properties. Some references add that chemical substance cannot be separated into its constituent elements by physical separation methods, i.e., without breaking chemical bonds. Chemical substances can be simple substances (substances consisting of a single chemical element), chemical compounds, or alloys. Chemical substances are often called 'pure' to set them apart from mixtures. A common example of a chemical substance is pure water; it has the same properties and the same ratio of hydrogen to oxygen whether it is isolated from a river or made in a laboratory. Other chemical substances commonly encountered in pure form are diamond (carbon), gold, table salt (sodium chloride) and refined sugar (sucrose). However, in practice, no substance is entirely pure, and chemical purity is specified according to the intended use of the chemical. Chemical substances exist as solids, liquids, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Identifier
An identifier is a name that identifies (that is, labels the identity of) either a unique object or a unique ''class'' of objects, where the "object" or class may be an idea, physical countable object (or class thereof), or physical noncountable substance (or class thereof). The abbreviation ID often refers to identity, identification (the process of identifying), or an identifier (that is, an instance of identification). An identifier may be a word, number, letter, symbol, or any combination of those. The words, numbers, letters, or symbols may follow an encoding system (wherein letters, digits, words, or symbols ''stand for'' epresentideas or longer names) or they may simply be arbitrary. When an identifier follows an encoding system, it is often referred to as a code or ID code. For instance the ISO/IEC 11179 metadata registry standard defines a code as ''system of valid symbols that substitute for longer values'' in contrast to identifiers without symbolic meaning. Ide ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Database
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data. Types of chemical databases Bioactivity database Bioactivity databases correlate structures or other chemical information to bioactivity results taken from bioassays in literature, patents, and screening programs. Chemical structures Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae). While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage. Small molecules (also called ligands in drug design applications), are usually represented using lists of atoms and their connections. Large molecules such as proteins are however more compactly represented using the sequences of their amino acid buildin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
NP-hard
In computational complexity theory, NP-hardness ( non-deterministic polynomial-time hardness) is the defining property of a class of problems that are informally "at least as hard as the hardest problems in NP". A simple example of an NP-hard problem is the subset sum problem. A more precise specification is: a problem ''H'' is NP-hard when every problem ''L'' in NP can be reduced in polynomial time to ''H''; that is, assuming a solution for ''H'' takes 1 unit time, ''H''s solution can be used to solve ''L'' in polynomial time. As a consequence, finding a polynomial time algorithm to solve any NP-hard problem would give polynomial time algorithms for all the problems in NP. As it is suspected that P≠NP, it is unlikely that such an algorithm exists. It is suspected that there are no polynomial-time algorithms for NP-hard problems, but that has not been proven. Moreover, the class P, in which all problems can be solved in polynomial time, is contained in the NP class. Defi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Adjacency Matrix
In graph theory and computer science, an adjacency matrix is a square matrix used to represent a finite graph. The elements of the matrix indicate whether pairs of vertices are adjacent or not in the graph. In the special case of a finite simple graph, the adjacency matrix is a (0,1)-matrix with zeros on its diagonal. If the graph is undirected (i.e. all of its edges are bidirectional), the adjacency matrix is symmetric. The relationship between a graph and the eigenvalues and eigenvectors of its adjacency matrix is studied in spectral graph theory. The adjacency matrix of a graph should be distinguished from its incidence matrix, a different matrix representation whose elements indicate whether vertex–edge pairs are incident or not, and its degree matrix, which contains information about the degree of each vertex. Definition For a simple graph with vertex set , the adjacency matrix is a square matrix such that its element is one when there is an edge from vertex to ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Isomorphism Class
In mathematics, an isomorphism class is a collection of mathematical objects isomorphic to each other. Isomorphism classes are often defined as the exact identity of the elements of the set is considered irrelevant, and the properties of the structure of the mathematical object are studied. Examples of this are ordinals and graphs. However, there are circumstances in which the isomorphism class of an object conceals vital internal information about it; consider these examples: * The associative algebras consisting of coquaternions and 2 × 2 real matrices are isomorphic as rings. Yet they appear in different contexts for application (plane mapping and kinematics) so the isomorphism is insufficient to merge the concepts. *In homotopy theory, the fundamental group of a space X at a point p, though technically denoted \pi_1(X,p) to emphasize the dependence on the base point, is often written lazily as simply \pi_1(X) if X is path connected. The reason for this is th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lexicographical Order
In mathematics, the lexicographic or lexicographical order (also known as lexical order, or dictionary order) is a generalization of the alphabetical order of the dictionaries to sequences of ordered symbols or, more generally, of elements of a totally ordered set. There are several variants and generalizations of the lexicographical ordering. One variant applies to sequences of different lengths by comparing the lengths of the sequences before considering their elements. Another variant, widely used in combinatorics, orders subsets of a given finite set by assigning a total order to the finite set, and converting subsets into increasing sequences, to which the lexicographical order is applied. A generalization defines an order on a Cartesian product of partially ordered sets; this order is a total order if and only if all factors of the Cartesian product are totally ordered. Motivation and definition The words in a lexicon (the set of words used in some language) have a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Probabilistic Complexity Theory
Probability is the branch of mathematics concerning numerical descriptions of how likely an event is to occur, or how likely it is that a proposition is true. The probability of an event is a number between 0 and 1, where, roughly speaking, 0 indicates impossibility of the event and 1 indicates certainty."Kendall's Advanced Theory of Statistics, Volume 1: Distribution Theory", Alan Stuart and Keith Ord, 6th Ed, (2009), .William Feller, ''An Introduction to Probability Theory and Its Applications'', (Vol 1), 3rd Ed, (1968), Wiley, . The higher the probability of an event, the more likely it is that the event will occur. A simple example is the tossing of a fair (unbiased) coin. Since the coin is fair, the two outcomes ("heads" and "tails") are both equally probable; the probability of "heads" equals the probability of "tails"; and since no other outcomes are possible, the probability of either "heads" or "tails" is 1/2 (which could also be written as 0.5 or 50%). These conce ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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