Laboratoire-de-Chemoinformatique/SynPlanner v1.2.0

on GitHub

1. Clustering Modules & Demo

• New files: clustering.py, io.py, leaving_groups.py, route_cgr.py, visualisation.py
• Features implemented:
  • Cluster reaction routes from CSV/JSON
  • Extract strategic bonds
  • Visualize clustered routes
• Documentation: Tutorial notebook demonstrating clustering workflows
• GUI updates: Integrated clustering interface and result display

2. GUI Refactor & Enhancements

• Modularization:
  • Split into clear init, sidebar, molecule input, planning, clustering & sub-clustering functions
• State management: Improved session-state handling and user feedback
• Downloads: Robust download logic for planning & clustering results with error checks
• Defaults: Updated default molecule input handling

3. Clustering CLI & Reporting

• New CLI command:
  • cluster to process CSV/JSON route files (with optional sub-clustering)
• Enhanced run_cluster_cli:
  • Read routes, generate clusters, save outputs
• HTML reports:
  • routes_clustering_report & routes_subclustering_report support Tree & JSON inputs
• Robustness: Improved I/O routines, validation, and error handling