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moTSart

motsart-overview

Pipeline at a Glance

graph LR
    A[Input Reactions<br/>CSV: rxn_id, rxn_smiles] --> B[Complex Finder]
    B --> C[Path Guessers]
    C --> D[Validator]
    D --> E[Learning]
    E -.-> C

    style A fill:#e1bee7,stroke:#6a1b9a
    style B fill:#ce93d8,stroke:#6a1b9a
    style C fill:#ba68c8,stroke:#6a1b9a,color:#fff
    style D fill:#ab47bc,stroke:#6a1b9a,color:#fff
    style E fill:#9c27b0,stroke:#6a1b9a,color:#fff
Step Module Description
1 Complex Finder Evolutionary algorithm + AFIR to find reactant complexes
2 Path Guessers RMSD-PP + RacerTS TS guess generation
3 Validator xTB or DFT validation with IRC pathway confirmation
4 Learning Data preparation and evaluatio workflow for TsOptNet