Table 1 Percentage of optimised electron assignment scores for which the corresponding formal charge and bond order state matches the reference state
From: Automated simultaneous assignment of bond orders and formal charges
Database | FPT algorithm | BALL |
|---|---|---|
MMFF94 (691) | 93.49% (646) | 84.80% (586) |
KEGG (5676) | 98.13% (5570) | 93.59% (5312) |
Overall (6367) | 97.63% (6216) | 92.63% (5898) |