Reaction Ontology (RXNO)¶
The Reaction Ontology (RXNO) is a specialized ontology that provides a comprehensive vocabulary for representing organic chemical reactions [1]. It includes classes that describe named reactions, such as the Diels–Alder cyclization, and their associated roles in organic synthesis [1]. RXNO enables the semantic annotation of chemical reaction data, facilitating data sharing, integration, and advanced querying in cheminformatics and organic chemistry research [1]. By standardizing the representation of chemical reactions, RXNO supports the development of reaction databases, computational chemistry tools, and automated synthesis planning systems [1]. The ontology also captures relationships between reactions and related molecular processes, enabling more detailed modeling of reaction knowledge [1].
Example Usage: Annotate a reaction database with RXNO terms to specify reaction types, such as a Diels–Alder reaction, and link these reactions to related reaction information to support semantic search, integration, and comparison across chemical reaction datasets [1].
Metrics & Statistics¶
Total Nodes |
5676 |
Total Edges |
14841 |
Root Nodes |
845 |
Leaf Nodes |
2924 |
Classes |
1109 |
Individuals |
0 |
Properties |
14 |
Maximum Depth |
8 |
Minimum Depth |
0 |
Average Depth |
1.71 |
Depth Variance |
1.67 |
Maximum Breadth |
2230 |
Minimum Breadth |
12 |
Average Breadth |
623.00 |
Breadth Variance |
588146.89 |
Term Types |
0 |
Taxonomic Relations |
1990 |
Non-taxonomic Relations |
2 |
Average Terms per Type |
0.00 |
Usage Example¶
Use the following code to import this ontology programmatically:
from ontolearner.ontology import RXNO
ontology = RXNO()
ontology.load("path/to/RXNO-ontology.owl")
# Extract datasets
data = ontology.extract()
# Access specific relations
term_types = data.term_typings
taxonomic_relations = data.type_taxonomies
non_taxonomic_relations = data.type_non_taxonomic_relations