Table 2 Main Python classes used in Flame
From: Flame: an open source framework for model development, hosting, and usage in production environments
| Type | Class | Functionality | Input | Output |
|---|---|---|---|---|
| High-level | Build | Generates a model | Training series | Model |
| Predict | Uses an existing model to generate a prediction for a query compound | Query compound | Prediction | |
| Manage | Handles (create, delete, export and import) models in the repository | – | – | |
| Low-level | Idata | Processes chemical structures to obtain molecular descriptors as an X matrix and annotations as a Y matrix (when provided) | Chemical structures | X (Y) numerical matrices |
| Learn | Generates a model from the X and Y numerical matrices | X and Y numerical matrices | Model | |
| Apply | Uses an existing model to generate a prediction from an X matrix | X numerical matrix | Prediction | |
| odata | Formats results as human-readable output or computational formats suitable for the GUI | Results | Formatted results |