Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data

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