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JOELib
JOELib is computer software, a chemical expert system used mainly to interconvert chemical file formats. Because of its strong relationship to informatics, this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix and other operating systems supporting the programming language Java. It is free and open-source software distributed under the GNU General Public License (GPL) 2.0. History JOELib and OpenBabel were derived from the OELib Cheminformatics library. Logo The project logo is just the word JOELib in the Tengwar script of J. R. R. Tolkien. The letters are grouped as JO-E-Li-b. Vowels are usually grouped together with a consonant, but two following vowels must be separated by a helper construct. Major features * Chemical expert system * Query and substructure search (based on Simplified molecular-input line-entry system (SMARTS), a SMILES extension * Clique detection * QSAR ** Data mining ** Molecule mining, s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
OELib
OELib was an Open Source Cheminformatics library. Its actual GPLed C++ and Java successors are OpenBabel and JOELib. Its commercial successor is called OEChem. See also * JOELib * OpenBabel External links * Archived copy oOELibin 2008 on Internet Archive The Internet Archive is an American digital library with the stated mission of "universal access to all knowledge". It provides free public access to collections of digitized materials, including websites, software applications/games, music, .... OEChem Chemistry software Free science software Chemistry software for Linux {{Chemistry software ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical File Format
A chemical file format is a type of data file which is used specifically to depicting molecular data. One of the most widely used is the chemical table file format, which is similar to ''Structure Data Format'' (SDF) files. They are text files that represent multiple chemical structure records and associated data fields. The XYZ file format is a simple format that usually gives the number of atoms in the first line, a comment on the second, followed by a number of lines with atomic symbols (or atomic numbers) and cartesian coordinates. The Protein Data Bank Format is commonly used for proteins but is also used for other types of molecules. There are many other types which are detailed below. Various software systems are available to convert from one format to another. Distinguishing formats Chemical information is usually provided as files or streams and many formats have been created, with varying degrees of documentation. The format is indicated in three ways:(see ) * ''f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
OpenBabel
Open Babel is computer software, a chemical expert system mainly used to interconvert chemical file formats. About Due to the strong relationship to informatics this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix, Linux, macOS, and Android. It is free and open-source software released under a GNU General Public License (GPL) 2.0. The project's stated goal is: "Open Babel is a community-driven scientific project assisting both users and developers as a cross-platform program and library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data." History Open Babel and JOELib were derived from the OELib cheminformatics library. In turn, OELib was based on ideas in the original chemistry program Babel and an unreleased object-oriented programming library called ''OBabel''. Major features * chemical expert system * interconversion of many chemica ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical File Format
A chemical file format is a type of data file which is used specifically to depicting molecular data. One of the most widely used is the chemical table file format, which is similar to ''Structure Data Format'' (SDF) files. They are text files that represent multiple chemical structure records and associated data fields. The XYZ file format is a simple format that usually gives the number of atoms in the first line, a comment on the second, followed by a number of lines with atomic symbols (or atomic numbers) and cartesian coordinates. The Protein Data Bank Format is commonly used for proteins but is also used for other types of molecules. There are many other types which are detailed below. Various software systems are available to convert from one format to another. Distinguishing formats Chemical information is usually provided as files or streams and many formats have been created, with varying degrees of documentation. The format is indicated in three ways:(see ) * ''f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Simplified Molecular-input Line-entry System
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 programmi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cheminformatics
Cheminformatics (also known as chemoinformatics) refers to use of physical chemistry theory with computer and information science techniques—so called "''in silico''" techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields. Such ''in silico'' techniques are used, for example, by pharmaceutical companies and in academic settings to aid and inform the process of drug discovery, for instance in the design of well-defined combinatorial libraries of synthetic compounds, or to assist in structure-based drug design. The methods can also be used in chemical and allied industries, and such fields as environmental science and pharmacology, where chemical processes are involved or studied. History Cheminformatics has been an active field in various guises since the 1970s and earlier, with activity in academic departments and commercial pharmaceutical research and dev ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Partition Coefficient
In the physical sciences, a partition coefficient (''P'') or distribution coefficient (''D'') is the ratio of concentrations of a compound in a mixture of two immiscible solvents at equilibrium. This ratio is therefore a comparison of the solubilities of the solute in these two liquids. The partition coefficient generally refers to the concentration ratio of un-ionized species of compound, whereas the distribution coefficient refers to the concentration ratio of all species of the compound (ionized plus un-ionized). In the chemical and pharmaceutical sciences, both phases usually are solvents. Most commonly, one of the solvents is water, while the second is hydrophobic, such as 1-octanol. Hence the partition coefficient measures how hydrophilic ("water-loving") or hydrophobic ("water-fearing") a chemical substance is. Partition coefficients are useful in estimating the distribution of drugs within the body. Hydrophobic drugs with high octanol-water partition coefficients are m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Structured Data Mining
Structure mining or structured data mining is the process of finding and extracting useful information from semi-structured data sets. Graph mining, sequential pattern mining and molecule mining are special cases of structured data mining. Description The growth of the use of semi-structured data has created new opportunities for data mining, which has traditionally been concerned with tabular data sets, reflecting the strong association between data mining and relational databases. Much of the world's interesting and mineable data does not easily fold into relational databases, though a generation of software engineers have been trained to believe this was the only way to handle data, and data mining algorithms have generally been developed only to cope with tabular data. XML, being the most frequent way of representing semi-structured data, is able to represent both tabular data and arbitrary trees. Any particular representation of data to be exchanged between two applications i ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecule Mining
This page describes mining for molecules. Since molecules may be represented by molecular graphs this is strongly related to graph mining and structured data mining. The main problem is how to represent molecules while discriminating the data instances. One way to do this is chemical similarity metrics, which has a long tradition in the field of cheminformatics. Typical approaches to calculate chemical similarities use chemical fingerprints, but this loses the underlying information about the molecule topology. Mining the molecular graphs directly avoids this problem. So does the inverse QSAR problem which is preferable for vectorial mappings. Coding(Moleculei,Moleculej\neqi) Kernel methods * Marginalized graph kernelH. Kashima, K. Tsuda, A. Inokuchi, Marginalized Kernels Between Labeled Graphs, The 20th International Conference on Machine Learning (ICML2003), 2003. PDF * Optimal assignment kernelH. Fröhlich, J. K. Wegner, A. Zell, ''Optimal Assignment Kernels For Attributed ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Clique (graph Theory)
In the mathematical area of graph theory, a clique ( or ) is a subset of vertices of an undirected graph such that every two distinct vertices in the clique are adjacent. That is, a clique of a graph G is an induced subgraph of G that is complete. Cliques are one of the basic concepts of graph theory and are used in many other mathematical problems and constructions on graphs. Cliques have also been studied in computer science: the task of finding whether there is a clique of a given size in a graph (the clique problem) is NP-complete, but despite this hardness result, many algorithms for finding cliques have been studied. Although the study of complete subgraphs goes back at least to the graph-theoretic reformulation of Ramsey theory by , the term ''clique'' comes from , who used complete subgraphs in social networks to model cliques of people; that is, groups of people all of whom know each other. Cliques have many other applications in the sciences and particularly in bioinf ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
