ion-to-molecule-relationship-mapping - Map LC-MS ions to predicted molecular networks
Constructs a bipartite network graph linking predicted molecules to parent ions for visualization in Cytoscape.
Tags
Updated: 2026-09-18Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Construct bipartite network graph
- Assign molecular and ion attributes
- Export GraphML and CSV files
Inputs
- Deduplicated molecular data table
- Ion metadata table
- Cosine similarity clustering results
- Molecular predictions with ion identifiers
Outputs
- GraphML or GML network file
- Node CSV table
- Edge CSV table
- Cytoscape compatible network files
Requirements
- Python environment
- MolNotator library
- Cytoscape software