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NAME
SemanticWeb::Schema::MolecularEntity - Any constitutionally or isotopically distinct atom
VERSION
version v23.0.0
DESCRIPTION
Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
ATTRIBUTES
chemical_role
chemicalRole
A role played by the BioChemEntity within a chemical context.
A chemical_role should be one of the following types:
_has_chemical_role
A predicate for the "chemical_role" attribute.
in_ch_i
inChI
Non-proprietary identifier for molecular entity that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations.
A in_ch_i should be one of the following types:
Str
_has_in_ch_i
A predicate for the "in_ch_i" attribute.
in_ch_i_key
inChIKey
InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm).
A in_ch_i_key should be one of the following types:
Str
_has_in_ch_i_key
A predicate for the "in_ch_i_key" attribute.
iupac_name
iupacName
Systematic method of naming chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC).
A iupac_name should be one of the following types:
Str
_has_iupac_name
A predicate for the "iupac_name" attribute.
molecular_formula
molecularFormula
The empirical formula is the simplest whole number ratio of all the atoms in a molecule.
A molecular_formula should be one of the following types:
Str
_has_molecular_formula
A predicate for the "molecular_formula" attribute.
molecular_weight
molecularWeight
This is the molecular weight of the entity being described, not of the parent. Units should be included in the form '<Number> <unit>', for example '12 amu' or as '<QuantitativeValue>.
A molecular_weight should be one of the following types:
_has_molecular_weight
A predicate for the "molecular_weight" attribute.
monoisotopic_molecular_weight
monoisotopicMolecularWeight
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. Please include the units in the form '<Number> <unit>', for example '770.230488 g/mol' or as '<QuantitativeValue>.
A monoisotopic_molecular_weight should be one of the following types:
_has_monoisotopic_molecular_weight
A predicate for the "monoisotopic_molecular_weight" attribute.
potential_use
potentialUse
Intended use of the BioChemEntity by humans.
A potential_use should be one of the following types:
_has_potential_use
A predicate for the "potential_use" attribute.
smiles
A specification in form of a line notation for describing the structure of chemical species using short ASCII strings. Double bond stereochemistry \ indicators may need to be escaped in the string in formats where the backslash is an escape character.
A smiles should be one of the following types:
Str
_has_smiles
A predicate for the "smiles" attribute.
SEE ALSO
SemanticWeb::Schema::BioChemEntity
SOURCE
The development version is on github at https://github.com/robrwo/SemanticWeb-Schema and may be cloned from git://github.com/robrwo/SemanticWeb-Schema.git
BUGS
Please report any bugs or feature requests on the bugtracker website https://github.com/robrwo/SemanticWeb-Schema/issues
When submitting a bug or request, please include a test-file or a patch to an existing test-file that illustrates the bug or desired feature.
AUTHOR
Robert Rothenberg <rrwo@cpan.org>
COPYRIGHT AND LICENSE
This software is Copyright (c) 2018-2023 by Robert Rothenberg.
This is free software, licensed under:
The Artistic License 2.0 (GPL Compatible)