JOELib is computer

software Software is a set of computer programs and associated software documentation, documentation and data (computing), data. This is in contrast to Computer hardware, hardware, from which the system is built and which actually performs the work. ...

, a chemical expert system used mainly to interconvert

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 ...

s. Because of its strong relationship to informatics, this program belongs more to the category cheminformatics than to

molecular modelling Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials sci ...

. It is available for

Windows Windows is a group of several proprietary graphical operating system families developed and marketed by Microsoft. Each family caters to a certain sector of the computing industry. For example, Windows NT for consumers, Windows Server for ser ...

Unix Unix (; trademarked as UNIX) is a family of multitasking, multiuser computer operating systems that derive from the original AT&T Unix, whose development started in 1969 at the Bell Labs research center by Ken Thompson, Dennis Ritchie, an ...

and other operating systems supporting the programming language

Java Java (; id, Jawa, ; jv, ꦗꦮ; su, ) is one of the Greater Sunda Islands in Indonesia. It is bordered by the Indian Ocean to the south and the Java Sea to the north. With a population of 151.6 million people, Java is the world's mos ...

. It is free and open-source software distributed under the

GNU General Public License The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the four freedoms to run, study, share, and modify the software. The license was the first copyleft for general ...

(GPL) 2.0.

History

JOELib and

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 model ...

were derived from the

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 In ...

Cheminformatics library.

Logo

The project

logo A logo (abbreviation of logotype; ) is a graphic mark, emblem, or symbol used to aid and promote public identification and recognition. It may be of an abstract or figurative design or include the text of the name it represents as in a wo ...

is just the word JOELib in the

Tengwar The Tengwar script is an artificial script, one of several scripts created by J. R. R. Tolkien, the author of ''The Lord of the Rings''. Within the fictional context of Middle-earth, the Tengwar were invented by the Elf Fëanor, and use ...

script of

J. R. R. Tolkien John Ronald Reuel Tolkien (, ; 3 January 1892 – 2 September 1973) was an English writer and philologist. He was the author of the high fantasy works ''The Hobbit'' and ''The Lord of the Rings''. From 1925 to 1945, Tolkien was the Rawlins ...

. The letters are grouped as JO-E-Li-b.

Vowel A vowel is a syllabic speech sound pronounced without any stricture in the vocal tract. Vowels are one of the two principal classes of speech sounds, the other being the consonant. Vowels vary in quality, in loudness and also in quantity (leng ...

s are usually grouped together with a

consonant In articulatory phonetics, a consonant is a speech sound that is articulated with complete or partial closure of the vocal tract. Examples are and pronounced with the lips; and pronounced with the front of the tongue; and pronounced wi ...

, 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 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 f ...

(SMARTS), a SMILES extension *

Clique A clique ( AusE, CanE, or ), in the social sciences, is a group of individuals who interact with one another and share similar interests. Interacting with cliques is part of normative social development regardless of gender, ethnicity, or popular ...

detection * QSAR ** Data mining **

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 in ...

, special case of

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. Descrip ...

* Feature–descriptor calculation **

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 solub ...

, log ''P'' ** Rule-of-five ** Partial charges ** Fingerprint calculation ** etc. *

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 ...

s ** Chemical table file: MDL Molfile, SD format **

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 f ...

Gaussian Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below. There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...

Chemical Markup Language Chemical Markup Language (ChemML or CML) is an approach to managing molecular information using tools such as XML and Java. It was the first domain specific implementation based strictly on XML, first based on a DTD and later on an XML Schema, t ...

MOPAC MOPAC is a popular computer program used in computational chemistry. It is designed to implement Semi-empirical quantum chemistry method, semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current ...

References

* ''The Blue Obelisk-Interoperability in Chemical Informatics'', Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Jörg K. Wegner, and Egon L. Willighagen, ''J. Chem. Inf. Model.''; 2006;

External links

* at

SourceForge SourceForge is a web service that offers software consumers a centralized online location to control and manage open-source software projects and research business software. It provides source code repository hosting, bug tracking, mirroring ...

Algorithm dictionary
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