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Chemical Graph Generator
A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology. History Molecular structure generation is a branch of graph generation problems. Molecular structures are graphs with chemical constraints such as valences, bond multiplicity and fragments. These generators are the core of CASE systems. In a generator, the molecular formula is the basic input. If fragments a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Structure
A chemical structure determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together, and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals. Structure determination can be applied to a range of targets from very simple molecules (e.g., diatomic oxygen or nitrogen), to very complex ones (e.g., such as protein or DNA). Background Theories of chemical structure were first developed by August Kekulé, Archibald Scott Couper, and Aleksandr Butlerov, among others, from about 1858. These theories were first to state that chemical compounds are not a random cluster of atoms and functional groups, but rather had a definite order ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Organic Chemistry
Organic chemistry is a subdiscipline within chemistry involving the scientific study of the structure, properties, and reactions of organic compounds and organic materials, i.e., matter in its various forms that contain carbon atoms.Clayden, J.; Greeves, N. and Warren, S. (2012) ''Organic Chemistry''. Oxford University Press. pp. 1–15. . Study of structure determines their structural formula. Study of properties includes physical and chemical properties, and evaluation of chemical reactivity to understand their behavior. The study of organic reactions includes the chemical synthesis of natural products, drugs, and polymers, and study of individual organic molecules in the laboratory and via theoretical ( in silico) study. The range of chemicals studied in organic chemistry includes hydrocarbons (compounds containing only carbon and hydrogen) as well as compounds based on carbon, but also containing other elements, especially oxygen, nitrogen, sulfur, phosphorus (included in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Experimental Data
Experimental data in science and engineering is data produced by a measurement, test method, experimental design or quasi-experimental design. In clinical research any data produced are the result of a clinical trial. Experimental data may be qualitative or quantitative, each being appropriate for different investigations. Generally speaking, qualitative data are considered more descriptive and can be subjective in comparison to having a continuous measurement scale that produces numbers. Whereas quantitative data are gathered in a manner that is normally experimentally repeatable, qualitative information is usually more closely related to phenomenal meaning and is, therefore, subject to interpretation by individual observers. Experimental data can be reproduced by a variety of different investigators and mathematical analysis may be performed on these data. See also * Accuracy and precision * Computer science * Data analysis * Empiricism * Epistemology * Informatics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Combinatorics
Combinatorics is an area of mathematics primarily concerned with counting, both as a means and an end in obtaining results, and certain properties of finite structures. It is closely related to many other areas of mathematics and has many applications ranging from logic to statistical physics and from evolutionary biology to computer science. Combinatorics is well known for the breadth of the problems it tackles. Combinatorial problems arise in many areas of pure mathematics, notably in algebra, probability theory, topology, and geometry, as well as in its many application areas. Many combinatorial questions have historically been considered in isolation, giving an ''ad hoc'' solution to a problem arising in some mathematical context. In the later twentieth century, however, powerful and general theoretical methods were developed, making combinatorics into an independent branch of mathematics in its own right. One of the oldest and most accessible parts of combinatorics is gra ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Formula
In chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, such as parentheses, dashes, brackets, commas and ''plus'' (+) and ''minus'' (−) signs. These are limited to a single typographic line of symbols, which may include Subscript and superscript, subscripts and superscripts. A chemical formula is not a chemical nomenclature, chemical name, and it contains no words. Although a chemical formula may imply certain simple chemical structures, it is not the same as a full chemical structural formula. Chemical formulae can fully specify the structure of only the simplest of molecules and chemical substances, and are generally more limited in power than chemical names and structural formulae. The simplest types of chemical formulae are called ''empirical formulae'', which use letters and numbers ind ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Runtime (program Lifecycle Phase)
In computer science, runtime, run time, or execution time is the final phase of a computer programs life cycle, in which the code is being executed on the computer's central processing unit (CPU) as machine code. In other words, "runtime" is the running phase of a program. A runtime error is detected after or during the execution (running state) of a program, whereas a compile-time error is detected by the compiler before the program is ever executed. Type checking, register allocation, code generation, and code optimization are typically done at compile time, but may be done at runtime depending on the particular language and compiler. Many other runtime errors exist and are handled differently by different programming languages, such as division by zero errors, domain errors, array subscript out of bounds errors, arithmetic underflow errors, several types of underflow and overflow errors, and many other runtime errors generally considered as software bugs which may or may ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Complexity
In computer science, the computational complexity or simply complexity of an algorithm is the amount of resources required to run it. Particular focus is given to computation time (generally measured by the number of needed elementary operations) and memory storage requirements. The complexity of a problem is the complexity of the best algorithms that allow solving the problem. The study of the complexity of explicitly given algorithms is called analysis of algorithms, while the study of the complexity of problems is called computational complexity theory. Both areas are highly related, as the complexity of an algorithm is always an upper bound on the complexity of the problem solved by this algorithm. Moreover, for designing efficient algorithms, it is often fundamental to compare the complexity of a specific algorithm to the complexity of the problem to be solved. Also, in most cases, the only thing that is known about the complexity of a problem is that it is lower than the c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ronald C
Ronald is a masculine given name derived from the Old Norse ''Rögnvaldr'', Hanks; Hardcastle; Hodges (2006) p. 234; Hanks; Hodges (2003) § Ronald. or possibly from Old English '' Regenweald''. In some cases ''Ronald'' is an Anglicised form of the Gaelic ''Raghnall'', a name likewise derived from ''Rögnvaldr''. The latter name is composed of the Old Norse elements ''regin'' ("advice", "decision") and ''valdr'' ("ruler"). ''Ronald'' was originally used in England and Scotland, where Scandinavian influences were once substantial, although now the name is common throughout the English-speaking world. A short form of ''Ronald'' is ''Ron''. Pet forms of ''Ronald'' include ''Roni'' and ''Ronnie''. ''Ronalda'' and ''Rhonda'' are feminine forms of ''Ronald''. '' Rhona'', a modern name apparently only dating back to the late nineteenth century, may have originated as a feminine form of ''Ronald''. Hanks; Hardcastle; Hodges (2006) pp. 230, 408; Hanks; Hodges (2003) § Rhona. The names ' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Branch And Bound
Branch and bound (BB, B&B, or BnB) is an algorithm design paradigm for discrete and combinatorial optimization problems, as well as mathematical optimization. A branch-and-bound algorithm consists of a systematic enumeration of candidate solutions by means of state space search: the set of candidate solutions is thought of as forming a rooted tree with the full set at the root. The algorithm explores ''branches'' of this tree, which represent subsets of the solution set. Before enumerating the candidate solutions of a branch, the branch is checked against upper and lower estimated ''bounds'' on the optimal solution, and is discarded if it cannot produce a better solution than the best one found so far by the algorithm. The algorithm depends on efficient estimation of the lower and upper bounds of regions/branches of the search space. If no bounds are available, the algorithm degenerates to an exhaustive search. The method was first proposed by Ailsa Land and Alison Doig whilst ... [...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] |
Symmetry Group
In group theory, the symmetry group of a geometric object is the group of all transformations under which the object is invariant, endowed with the group operation of composition. Such a transformation is an invertible mapping of the ambient space which takes the object to itself, and which preserves all the relevant structure of the object. A frequent notation for the symmetry group of an object ''X'' is ''G'' = Sym(''X''). For an object in a metric space, its symmetries form a subgroup of the isometry group of the ambient space. This article mainly considers symmetry groups in Euclidean geometry, but the concept may also be studied for more general types of geometric structure. Introduction We consider the "objects" possessing symmetry to be geometric figures, images, and patterns, such as a wallpaper pattern. For symmetry of physical objects, one may also take their physical composition as part of the pattern. (A pattern may be specified formally as a scalar field, a funct ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Stereoisomerism
In stereochemistry, stereoisomerism, or spatial isomerism, is a form of isomerism in which molecules have the same molecular formula and sequence of bonded atoms (constitution), but differ in the three-dimensional orientations of their atoms in space. This contrasts with structural isomers, which share the same molecular formula, but the bond connections or their order differs. By definition, molecules that are stereoisomers of each other represent the same structural isomer. Enantiomers Enantiomers, also known as optical isomers, are two stereoisomers that are related to each other by a reflection: they are mirror images of each other that are non-superposable. Human hands are a macroscopic analog of this. Every stereogenic center in one has the opposite configuration in the other. Two compounds that are enantiomers of each other have the same physical properties, except for the direction in which they rotate polarized light and how they interact with different optical iso ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
