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Journal of Cheminformatics
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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)
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