Combined graph/relational database management system for calculated chemical reaction pathway data

Abstract

Presently, quantum chemical calculations are widely used to generate extensive data sets for machine learning applications; however, generally, these sets only include information on equilibrium structures and some close conformers. Exploration of potential energy surfaces provides important information on ground and transition states, but analysis of such data is complicated due to the number of possible reaction pathways. Here, we present RePathDB, a database system for managing 3D structural data for both ground and transition states resulting from quantum chemical calculations. Our tool allows one to store, assemble, and analyze reaction pathway data. It combines relational database CGR DB for handling compounds and reactions as molecular graphs with a graph database architecture for pathway analysis by graph algorithms. Original condensed graph of reaction technology is used to store any chemical reaction as a single graph.