Reaction Ontology (RXNO)

The Reaction Ontology (RXNO) is a specialized ontology that provides a comprehensive vocabulary for representing organic chemical reactions. It includes over 500 classes that describe named reactions, such as the Diels–Alder cyclization, and their associated mechanisms. RXNO enables the semantic annotation of chemical reaction data, facilitating data sharing, integration, and advanced querying in cheminformatics and organic chemistry research. By standardizing the representation of chemical reactions, RXNO supports the development of reaction databases, computational chemistry tools, and automated synthesis planning systems. The ontology also captures relationships between reactions, reactants, products, and catalysts, enabling detailed modeling of reaction networks.

Example Usage: Annotate a reaction database with RXNO terms to specify reaction types, such as “RXNO:000001 (Diels–Alder reaction),” and link these reactions to their reactants, products, and catalysts.

Metrics & Statistics

Graph Statistics

Total Nodes

5676

Total Edges

14841

Root Nodes

845

Leaf Nodes

2924
Knowledge Coverage Statistics

Classes

1109

Individuals

0

Properties

14
Hierarchical Metrics

Maximum Depth

8

Minimum Depth

0

Average Depth

1.71

Depth Variance

1.67
Breadth Metrics

Maximum Breadth

2230

Minimum Breadth

12

Average Breadth

623.00

Breadth Variance

588146.89
LLMs4OL Dataset Statistics

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