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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