ART: Automated Reaction Templates

• SCINE Art: Automated Reaction Templates
  • Introduction
  • License and Copyright Information
  • Installation
    • Prerequisites
    • Installation
  • How to Cite
  • Support and Contact
• Examples
• API
  • Reaction Templates
    • AssosDissos
    • ReactionTemplate
    • SideContainer
    • TemplateTypeContainer
  • Reaction Template Database
    • ReactionTemplateDatabase
  • Molecule Comparisons
    • get_atom_mapping()
    • intersection()
    • is_single_subgraph()
    • matching_atom_ids()
    • mol_from_subgraph_indices()
    • set_difference()
    • sort_indices_by_subgraph()
    • symmetric_difference()
  • IO
    • load_file()
    • load_spline_from_trajectory()
    • write_molecule_to_svg()
  • Experimental: Atom Matching
    • map_reaction_from_molecules_cached()
    • map_reaction_from_molecules_direct()
• Changelog
  • Release 2.0.1
  • Release 2.0.0
  • Release 1.0.0