Class: reaction (Reaction)
Reaction
URI: chemrof:Reaction
classDiagram
class Reaction
click Reaction href "../Reaction"
DomainEntity <|-- Reaction
click DomainEntity href "../DomainEntity"
Reaction <|-- IsomeraseReaction
click IsomeraseReaction href "../IsomeraseReaction"
Reaction : has_reaction_smiles_representation
Reaction : has_rinchi_representation
Reaction : id
Reaction : name
Reaction : reaction_rate
Reaction : reaction_rate_coefficient
Reaction : type
Inheritance
- DomainEntity
- Reaction
Slots
Name | Cardinality and Range | Description | Inheritance |
---|---|---|---|
has_rinchi_representation | 0..1 ChemicalEncoding |
Proposed Reactions InChI | direct |
has_reaction_smiles_representation | 0..1 ChemicalEncoding |
direct | |
reaction_rate_coefficient | 0..1 Float |
direct | |
reaction_rate | 0..1 Float |
direct | |
id | 1 String |
DomainEntity | |
name | 0..1 String |
name of chemical entity | DomainEntity |
type | 0..1 Uriorcurie |
DomainEntity |
TODOs
- Align with https://docs.open-reaction-database.org/en/latest/schema.html
Identifier and Mapping Information
Valid ID Prefixes
Instances of this class should have identifiers with one of the following prefixes:
-
RHEA
-
KEGG.REACTION
-
GO
-
MetaCyc
-
REACT
-
EC
-
MetaNetX.reaction
-
SEED
-
RetroRules
-
RXNO
-
MOP
-
REX
Schema Source
- from schema: https://w3id.org/chemrof
Mappings
Mapping Type | Mapped Value |
---|---|
self | chemrof:Reaction |
native | chemrof:Reaction |
LinkML Source
Direct
name: Reaction
id_prefixes:
- RHEA
- KEGG.REACTION
- GO
- MetaCyc
- REACT
- EC
- MetaNetX.reaction
- SEED
- RetroRules
- RXNO
- MOP
- REX
description: Reaction
title: reaction
todos:
- Align with https://docs.open-reaction-database.org/en/latest/schema.html
from_schema: https://w3id.org/chemrof
is_a: DomainEntity
slots:
- has_rinchi_representation
- has_reaction_smiles_representation
- reaction_rate_coefficient
- reaction_rate
slot_usage:
left_participants:
name: left_participants
range: ReactionParticipant
multivalued: true
right_participants:
name: right_participants
range: ReactionParticipant
multivalued: true
direction:
name: direction
description: One of l->r, r->l, bidirectional, neutral
smarts_string:
name: smarts_string
range: string
is_diastereoselective:
name: is_diastereoselective
range: boolean
is_stereo:
name: is_stereo
range: boolean
is_balanced:
name: is_balanced
range: boolean
is_transport:
name: is_transport
range: boolean
is_fully_characterized:
name: is_fully_characterized
description: False if includes R-groups
range: boolean
reaction_center:
name: reaction_center
description:
name: description
string_serialization: '{left participants} {direction} {right participants}'
Induced
name: Reaction
id_prefixes:
- RHEA
- KEGG.REACTION
- GO
- MetaCyc
- REACT
- EC
- MetaNetX.reaction
- SEED
- RetroRules
- RXNO
- MOP
- REX
description: Reaction
title: reaction
todos:
- Align with https://docs.open-reaction-database.org/en/latest/schema.html
from_schema: https://w3id.org/chemrof
is_a: DomainEntity
slot_usage:
left_participants:
name: left_participants
range: ReactionParticipant
multivalued: true
right_participants:
name: right_participants
range: ReactionParticipant
multivalued: true
direction:
name: direction
description: One of l->r, r->l, bidirectional, neutral
smarts_string:
name: smarts_string
range: string
is_diastereoselective:
name: is_diastereoselective
range: boolean
is_stereo:
name: is_stereo
range: boolean
is_balanced:
name: is_balanced
range: boolean
is_transport:
name: is_transport
range: boolean
is_fully_characterized:
name: is_fully_characterized
description: False if includes R-groups
range: boolean
reaction_center:
name: reaction_center
description:
name: description
string_serialization: '{left participants} {direction} {right participants}'
attributes:
has_rinchi_representation:
name: has_rinchi_representation
description: Proposed Reactions InChI
title: has rinchi representation
comments:
- A half-reaction, such as a RInChI with starting materials and no identified
products, is a valid RInChI
examples:
- value: RInChI=1.00.1S /layer2<>layer3<>layer4/d+/u2-0-1
- value: 'C2H4O2/c1-2(3)4/h1H3,(H,3,4)!C2H6O/c1-2-3/h3H,2H2,1H3<>C4H8O2/c1-3-6-4(2)5/h3H2,1-
2H3!H2O/h1H2<>H2O4S/c1-5(2,3)4/h(H2,1,2,3,4):'
description: hydrolysis of ethyl acetate
from_schema: https://w3id.org/chemrof
see_also:
- https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0277-8
aliases:
- RInChi
rank: 1000
is_a: chemical_formula
domain: ChemicalEntity
alias: has_rinchi_representation
owner: Reaction
domain_of:
- Reaction
range: ChemicalEncoding
has_reaction_smiles_representation:
name: has_reaction_smiles_representation
title: has reaction smiles representation
from_schema: https://w3id.org/chemrof
aliases:
- reaction SMILES
rank: 1000
is_a: chemical_formula
domain: ChemicalEntity
alias: has_reaction_smiles_representation
owner: Reaction
domain_of:
- Reaction
range: ChemicalEncoding
reaction_rate_coefficient:
name: reaction_rate_coefficient
title: reaction rate coefficient
from_schema: https://w3id.org/chemrof
aliases:
- reaction rate constant
rank: 1000
alias: reaction_rate_coefficient
owner: Reaction
domain_of:
- Reaction
range: float
reaction_rate:
name: reaction_rate
title: reaction rate
from_schema: https://w3id.org/chemrof
aliases:
- v
rank: 1000
alias: reaction_rate
owner: Reaction
domain_of:
- Reaction
range: float
unit:
symbol: mol⋅m-3⋅s-1
id:
name: id
title: id
from_schema: https://w3id.org/chemrof
mappings:
- schema:identifier
rank: 1000
is_a: information_property
identifier: true
alias: id
owner: Reaction
domain_of:
- DomainEntity
- GroupingClass
- ChemicalGroupingClass
range: string
required: true
name:
name: name
description: name of chemical entity. E.g. nickel, carbon-16
title: name
from_schema: https://w3id.org/chemrof
close_mappings:
- bo:symbol
rank: 1000
is_a: information_property
slot_uri: rdfs:label
alias: name
owner: Reaction
domain_of:
- DomainEntity
- GroupingClass
- Atom
- AtomOccurrence
range: string
type:
name: type
title: type
from_schema: https://w3id.org/chemrof
rank: 1000
designates_type: true
alias: type
owner: Reaction
domain_of:
- DomainEntity
range: uriorcurie