Quick Start Guide

This guide will get you up and running with ord_rxn_converter in minutes

Installation

pip install ord_rxn_converter

Basic Usage

Extract Complete Dataset

from ord_rxn_converter.dataset_module import extract_dataset

# Load and extract all reaction data
data = extract_dataset("reactions.pb")

# View available data components
print("Available data keys:", list(data.keys()))

# Check number of reactions
print(f"Number of reactions: {len(data['reaction_metadata'])}")

Extract Individual components

from ord_schema.proto import dataset_pb2
from ord_schema.message_helpers import load_message
from ord_rxn_converter.conditions_module import extract_reaction_conditions

# Load dataset
dataset = load_message("reactions.pb", dataset_pb2.Dataset)

# Extract conditions from first reaction
conditions = extract_reaction_conditions(dataset.reactions[0].conditions)
print(conditions.head())

Export Results

# Save all components as CSV files
for component, df in data.items():
    df.to_csv(f"{component}.csv", index = False)
    print(f"Saved {component}.csv with {len(df)} rows")

Next Steps

Read the full :doc: ‘ord_rxn_converter’ documentation
Browse the :doc: ‘modules’ for detailed API reference
Check out more examples in the main documentation