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 In artificial intelligence, an expert system is a computer system emulating the decision-making ability of a human expert. Expert systems are designed to solve complex problems by reasoning through bodies of knowledge, represented mainly as if� ...

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 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 proble ...

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 scie ...

. 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 ...

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, a ...

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 mo ...

. It is

free and open-source software Free and open-source software (FOSS) is a term used to refer to groups of software consisting of both free software and open-source software where anyone is freely licensed to use, copy, study, and change the software in any way, and the source ...

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 user In product development, an end user (sometimes end-user) is a person who ultimately uses or is intended to ulti ...

(GPL) 2.0.

History

JOELib and OpenBabel were derived from the OELib

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 proble ...

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 wordm ...

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 used ...

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 (l ...

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 ...

, 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 ...

(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 popula ...

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 i ...

, 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. Descr ...

* 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 **

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 Schem ...

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

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, mirrori ...

Algorithm dictionary
{{Chemistry software Free science software Free software programmed in Java (programming language) Computational chemistry software Science software for Linux

History

Logo

Major features

See also

References

External links