Master Recipes for Computational Workflows
General Recipes are reusable procedural templates defining workflow structure, required inputs, unit operations, and expected outputs without specific parameter values. These serve as master recipes that can be instantiated multiple times with different parameters.
High-throughput screening: monomer → MD simulation → property prediction → ranking
Database + Cheminformatics + ML for high-Tg polymer discovery workflow
RDKit-based workflow: MW, LogP, TPSA, Lipinski rule assessment
Computational analysis workflow for aliphatic molecular structures
What is a General Recipe?
In ISA-88 terminology, a General Recipe is a procedural template that defines:
- Procedure Structure: Sequence of unit operations (e.g., query database → predict properties → rank candidates)
- Required Inputs: Parameter definitions and data types (e.g., "monomer_smiles: SMILES string")
- Unit Operations: Computational operations to be executed (e.g., MD simulation, ML prediction)
- Expected Outputs: Result types and formats (e.g., "ranked_candidates: CSV with scores")
- No Specific Values: Placeholders instead of actual parameters (instantiated in Control Recipes)
Think of it as a cooking recipe that says "add sweetener to taste" rather than "add 2 tablespoons sugar" - the structure is defined, but specific amounts are determined during execution.