RMechDB

RMechDB provides a curated compendium of elementary radical reaction steps for computational modeling and prediction of radical reaction mechanisms.

Key Features:

• Extensive Data Collection: Hosts over 5,300 manually curated elementary radical reaction steps, each characterized by a single transition state at or around room temperature and representing plausible arrow-pushing mechanisms for organic radicals.
• Diverse Sources of Data: Contains over 2,000 mechanistic steps extracted from textbooks and research publications and an additional ~3,000 steps from gas-phase atmospheric reactions involving isoprene and other organic molecules sourced from the Master Chemical Mechanism (MCM) website.
• Structured Data Representation: Encodes all reaction data in the SMIRKS format with precise atom mapping and annotations for arrow-pushing mechanisms.

Scientific Applications:

• Chemical Reaction Prediction: Provides curated elementary-step data for training and validating data-driven models of radical reaction prediction.
• Chemoinformatics and Mechanism Analysis: Supplies a unified, structured representation of radical steps for mechanistic analysis and extraction of mechanistic rules.
• Atmospheric Chemistry: Includes gas-phase radical reaction steps, including isoprene chemistry from MCM, relevant to atmospheric reaction modeling.
• Organic Synthesis and Materials Science: Supports analysis and prediction of radical behavior pertinent to organic synthesis and materials-related radical processes.

Methodology:

All reactions are encoded in SMIRKS with precise atom mapping and arrow-pushing annotations.