NAME

SemanticWeb::Schema::MolecularEntity - Any constitutionally or isotopically distinct atom

VERSION

version v22.0.0

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:

InstanceOf['SemanticWeb::Schema::DefinedTerm']

_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:

InstanceOf['SemanticWeb::Schema::QuantitativeValue']
Str

_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:

InstanceOf['SemanticWeb::Schema::QuantitativeValue']
Str

_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:

InstanceOf['SemanticWeb::Schema::DefinedTerm']

_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)