Glossary

Here are some usefull abbreviations.

Chemoinformatics terms

SMiles ARbitrary Target Specification
(SMARTS)

A line notation for defining a substructure.

Simplified Molecular Input Line Entry System
(SMILES)

A line notation for defining a molecular structure.

Joint Commitee on Atomic and Molecular Physical Data
(JCAMP)

Format for storing chemical and physical chemical related data. Mainly used for spectroscopical data.

Chemical Markup Language
(CML)

XML standard with special definitions for molecular structures and molecular data like spectroscopic data. The advantage of CML is the expliclite data type definition and verbosity of this format. Additionally there exists a lot of XML parsers out there which faciliate to process these data type.