Modules

This section provides detailed documentation for all modules in the ord_rxn_converter package.

Package Modules:

Module Overview

The ord_rxn_converter package is organized into the following main modules:

Core Processing Modules:

  • dataset_module - Main entry point for extracting entire datasets

  • metadata_module - Dataset and reaction metadata extraction

  • identifiers_module - Chemical identifiers (SMILES, InChI, etc.)

  • inputs_module - Reactants, reagents, and solvents

  • conditions_module - Temperature, pressure, and environmental conditions

  • setup_module - Reaction vessels and automation setup

  • workups_module - Post-reaction processing steps

  • outcomes_module - Products and reaction analyses

  • notes_observations_module - Experimental notes and observations

Utility Modules:

  • utility_functions_module - Helper functions and enum extractors

Each module contains specialized functions for extracting and converting specific components of the ORD schema into pandas DataFrames.