A New Data Model for Chemical Reactions and Properties

Here we propose replacing the conventional List-of-Reactions data model with a data model that accurately represents the chemistry knowledge that goes 

Hierarchical Tree Structure for Functional Group Parameters 

For example, at the roughest level of approximation, all carbonyl carbons can be treated as identical they all have similar thermochemistry and all can undergo certain types of reactions (e.g. they all can be formed by beta-scission reactions of the corresponding alkoxy radicals). However, if one looks at the situation more carefully, the carbonyl groups in ketones, ketenes, aldehydes, 

Following Bozzelli and Ritter (Lay et al., 1995 Ritter and Bozzelli, 1991), the thermochemistry of free radicals is estimated by adding Hydrogen Bond Increments (HBI) to the energy of the corresponding stable molecule where an H has capped the radical site. The HBI groups are also stored in a functional group tree. 

Functional Group Trees for Reaction Rate Estimation 

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