Table 3 Features for analysis
From: Reaction rebalancing: a novel approach to curating reaction databases
Features | Description |
|---|---|
total_carbons | The total count of carbon atoms present in the reaction |
total_bonds | The aggregate number of chemical bonds in the reaction |
total_rings | The total count of ring structures within the reaction |
fragment_count | The total number of distinct fragments or molecules present in the reaction |
carbon_difference | The discrepancy in the number of carbon atoms between reactants and products |
num_boundary | The count of boundary atom (reaction center) identified by MCS-based method |
Bond Changes | The maximum count of bonds formed in products or broken in reactants, a feature that requires manual extraction |
bond_change_merge | The net change in the number of bonds between reactants and products post-MCS process |
ring_change_merge | The net change in the number of rings between reactants and products post-MCS process |