📏Nomenclature

Identifiers

OpenChemFacts uses InChIKey as main chemicals identifier.

InChIKey is a hashed version of the full InChI (International Chemical Identifier). It was designed for easy web searches of chemical compounds

InChI is a textual representation of chemical substances created by the International Union of Pure and Applied Chemistry (IUPAC). It was created to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web.

Illustration

Classification

Classification is usefull as it facilitates analytics.

A first classification is available : Classyfire.

Classyfire

Classyfire is a structural classification of chemical entities covering 4825 chemicals classes. It provides a hierarchical chemical classification for all known chemical compounds (including small molecules, peptides and peptide sequences) as well as a structure-based textual description.

Details

Classes used in OpenChemFacts :

• Kingdom

  • organic compounds def : chemical compounds whose structure contains one or more carbon atoms

  • inorganic compounds def : compounds that are not organic

• SuperClass

  • 26 organic categories

  • 5 inorganic categories

• Class Includes 764 classes containing >100,000 compounds

• SubClass Includes 1,729 subclasses containing >10,000 compounds