📏Classification x Identifiers
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.
Classification
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
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