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Cheminformatics Toolkits
Cheminformatics toolkits are notable software development kit A software development kit (SDK) is a collection of software development tools in one installable package. They facilitate the creation of applications by having a compiler, debugger and sometimes a software framework. They are normally specific to ...s that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies. Toolkits are often used for experimentation with new methodologies. Their most important functions deal with the manipulation of chemical structures and comparisons between structures. Programmatic access is provided to properties of individual bonds and atoms. Functionality Toolkits provide the following functionality: * Read and save structures in various chemistry file formats. * Determine if one structure is a substructure of another (substructure matching). * Determine if two structures are equal (exact mat ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Software Development Kit
A software development kit (SDK) is a collection of software development tools in one installable package. They facilitate the creation of applications by having a compiler, debugger and sometimes a software framework. They are normally specific to a hardware platform and operating system An operating system (OS) is system software that manages computer hardware, software resources, and provides common services for computer programs. Time-sharing operating systems schedule tasks for efficient use of the system and may also in ... combination. To create applications with advanced functionalities such as advertisements, push notifications, etc; most application software developers use specific software development kits. Some SDKs are required for developing a platform-specific app. For example, the development of an Android app on the Java (programming language), Java platform requires a Java Development Kit. For iOS applications (apps) the iOS SDK is required. For Universal ... [...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] |
CDD Vault
CDD may refer to: Entertainment * Cats Don't Dance, a 1997 animated film * Charlottesville Derby Dames, a roller derby league based in Virginia Medicine and psychology * Childhood disintegrative disorder, a rare condition that causes late-onset developmental delays * Chlorine dioxide disinfection, a process to disinfect water * Concentration deficit disorder, another term for sluggish cognitive tempo * Conserved domain database, a collation of protein structural and functional motifs from several independent databases *Craniodiaphyseal dysplasia, a bone disorder causing calcium build up in the skull Science *Chlorinated dibenzo-p-dioxin(s), a.k.a. polychlorinated dibenzodioxins *Collaborative Drug Discovery, a private software company with a web-based platform for managing drug discovery data *Comment programming, also known as comment-driven development, a software development technique * Community-driven development, another software development technique *Cooling degree day, a q ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemistry Development Kit
The Chemistry Development Kit (CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. It is available for Windows, Linux, Unix, and macOS. It is free and open-source software distributed under the GNU Lesser General Public License (LGPL) 2.0. History The CDK was created by Christoph Steinbeck, Egon Willighagen and Dan Gezelter, then developers of Jmol and JChemPaint, to provide a common code base, on 27–29 September 2000 at the University of Notre Dame. The first source code release was made on 11 May 2011. Since then more than 100 people have contributed to the project, leading to a rich set of functions, as given below. Between 2004 and 2007, ''CDK News'' was the project's newsletter of which all articles are available from a public archive. Due to an unsteady rate of contributions, the newsletter was put on hold. Later, unit testing, code quality checking, and Javadoc validation was introduced. Rajarshi Guha developed ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Enalos KNIME Nodes
Enalus or Enalos was a man from Lesbos in ancient Greek mythology. The Penthelides, the first settlers in Lesbos, had received an oracle from Amphitrite commanding them to sacrifice a bull to Poseidon and a virgin to Amphitrite and the Nereides, as soon as they should, on their journey to Lesbos, come to the rock Mesogeion. The leaders of the colonists accordingly caused their daughters to draw lots, the result of which was, that the daughter of Smintheus Apollo, grc, Ἀπόλλωνος, Apóllōnos, label=genitive , ; , grc-dor, Ἀπέλλων, Apéllōn, ; grc, Ἀπείλων, Apeílōn, label=Arcadocypriot Greek, ; grc-aeo, Ἄπλουν, Áploun, la, Apollō, la, Apollinis, label= ... or Phineus was to be sacrificed. When she was on the point of being thrown into the sea, her lover, Enalus, embraced her, and leaped with her into the deep. But both were saved by dolphins. Once the sea all around Lesbos rose in such high billows, that no one ventured to appr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Operating Environment
Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE scientific applications are used by biologists, medicinal chemists and computational chemists in pharmaceutical, biotechnology and academic research. MOE runs on Windows, Linux, Unix, and macOS. Main application areas in MOE include structure-based design, fragment-based design, ligand-based design, pharmacophore discovery, medicinal chemistry applications, biologics applications, structural biology and bioinformatics, protein and antibody modeling, molecular modeling and simulations, virtual screening, cheminformatics & QSAR. The Scientific Vector Language ( SVL) is the built-in command, scripting and application development language of MOE. History The Molecular Operating Environment was developed by the Chemical Computing Group under the supervision of President/CEO Paul Labute. Founded in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Open Babel
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 chemical ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
