MolecularEntity DRAFT Type
Version: 0.1-DRAFT (2018-11-14)
The following people have been involved in the creation of this specification document. They are all members of the Chemicals group.
Other team members
Schema.org hierarchyThis is a new Type that fits into the schema.org hierarchy as follows:
Thing > BioChemEntity > MolecularEntity
A molecular entity.
Key to specification table
Schema.org properties where the Expected Types have been changed, or new (i.e., Bioschemas created) properties/types are green.
Schema.org properties/types are red.
Pending Schema.org properties/types are blue.
External (i.e., from 3rd party ontology) properties/types are black.
CD = Cardinality
|Properties from MolecularEntity (pending schema.org integration).|
|inChI||Text||Non-proprietary identifier for chemical substances that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations.|
|inChIKey||Text||InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm)|
|iupacName||Text||Systematic method of naming organic chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC).|
|molecularFormula||Text||The empirical formula is the simplest whole number ratio of all the atoms in a molecule.|
|molecularWeight||Number||This is the molecular weight of the entity being described, not of the parent.|
|smiles||Text||A specification in form of a line notation for describing the structure of chemical species using short ASCII strings|
|biochemicalInteraction||BioChemEntity||A BioChemEntity that is known to interact with the item.|
|biochemicalSimilarity||BioChemEntity||A similar molecular entity, e.g., obtained by fingerprint similarity algorithms.|
|biologicalRole||DefinedTerm||A role played by the molecular entity within a biological context.|
|chemicalRole||DefinedTerm||A role played by the molecular entity within a chemical context.|
|monoisotopicMolecularWeight||Number||The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic average mass.|
|potentialUse||DefinedTerm||Intended use of the molecular entity by humans.|
|Properties from BioChemEntity|
|additionalProperty||PropertyValue||A property-value pair representing an additional characteristics of the entitity, e.g. a product feature or another characteristic for which there is no matching property in schema.org.
Note: Publishers should be aware that applications designed to use specific schema.org properties (e.g. http://schema.org/width, http://schema.org/color, http://schema.org/gtin13, ...) will typically expect such data to be provided using those properties, rather than using the generic property/value mechanism.
|Disease associated to this BioChemEntity.|
Indicates a BioChemEntity that (in some sense) has this BioChemEntity as a part.
Inverse property: isPartOfBioChemEntity
|hasCategoryCode||CategoryCode||A Category code contained in this code set.|
|A common representation such as a protein sequence or chemical structure for this entity. For images use schema.org/image.|
Indicates a BioChemEntity that is (in some sense) a part of this BioChemEntity.
Inverse property: hasBioChemEntityPart
|The taxonomic grouping of the organism that expresses, encodes, or in someway related to the BioChemEntity.|
|Properties from Thing|
|additionalType||URL||An additional type for the item, typically used for adding more specific types from external vocabularies in microdata syntax. This is a relationship between something and a class that the thing is in. In RDFa syntax, it is better to use the native RDFa syntax - the 'typeof' attribute - for multiple types. Schema.org tools may have only weaker understanding of extra types, in particular those defined externally.|
|alternateName||Text||An alias for the item.|
|description||Text||A descripton of the item.|
|disambiguatingDescription||Text||A sub property of description. A short description of the item used to disambiguate from other, similar items. Information from other properties (in particular, name) may be necessary for the description to be useful for disambiguation.|
|The identifier property represents any kind of identifier for any kind of Thing, such as ISBNs, GTIN codes, UUIDs etc. Schema.org provides dedicated properties for representing many of these, either as textual strings or as URL (URI) links. See background notes for more details.|
|An image of the item. This can be a URL or a fully described ImageObject.|
Indicates a page (or other CreativeWork) for which this thing is the main entity being described. See
background notes for details.
Inverse property: mainEntity
|name||Text||The name of the item.|
|potentialAction||Action||Indicates a potential Action, which describes an idealized action in which this thing would play an 'object' role.|
|sameAs||URL||URL of a reference Web page that unambiguously indicates the item's identity. E.g. the URL of the item's Wikipedia page, Wikidata entry, or official website.|
A CreativeWork or Event about this Thing..
Inverse property: about.
|url||URL||URL of the item.|