standards > model/format > DOI:10.25504/FAIRsharing.3mdt9n
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ready Chemical Markup Language

Abbreviation: CML


General Information
CML (Chemical Markup Language) is an XML language designed to hold most of the central concepts in chemistry. It was the first language to be developed and plays the same role for chemistry as MathML for mathematics and GML for geographical systems. CML covers most mainstream chemistry and especially molecules, reactions, solid-state, computation and spectroscopy as well as a wide range of chemical properties, parameters and experimental observation. It is particularly concerned with the communication between machines and humans, and machines to machines.



How to cite this record FAIRsharing.org: CML; Chemical Markup Language; DOI: https://doi.org/10.25504/FAIRsharing.3mdt9n; Last edited: June 22, 2021, 2:23 p.m.; Last accessed: Oct 24 2021 10:08 a.m.


Record updated: June 22, 2021, 2:03 p.m. by The FAIRsharing Team.

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Chemical markup, XML, and the World Wide Web. 4. CML schema

Murray-Rust P, Rzepa HS
J Chem Inf Comput Sci 2003

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Related Databases (3)
Rhea
Rhea is a comprehensive and non-redundant resource of expert-curated chemical and transport reactions of biological interest. Rhea can be used for enzyme annotation, genome-scale metabolic modeling and omics-related analysis. Rhea describes enzyme-catalyzed reactions covering the IUBMB Enzyme Nomenclature list as well as additional reactions, including spontaneously occurring reactions. Rhea is built on ChEBI (Chemical Entities of Biological Interest) ontology of small molecules to describe its reaction participants. Since December 2018, Rhea is the standard for enzyme annotation in UniProt.

Chemical Component Dictionary
The Chemical Component Dictionary is an external reference file describing all residue and small molecule components found in Protein Data Bank entries. It contains detailed chemical descriptions for standard and modified amino acids/nucleotides, small molecule ligands, and solvent molecules. Each chemical definition includes descriptions of chemical properties such as stereochemical assignments, aromatic bond assignments, idealized coordinates, chemical descriptors (SMILES & InChI), and systematic chemical names.

eCrystals
eCrystals is the archive for Crystal Structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service. It contains all the fundamental and derived data resulting from a single crystal X-ray structure determination, but excluding the raw images.

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