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Table 1 Standardization rejection rates

From: PubChem chemical structure standardization

 

Organic

Inorganic

Mixed

Total

Number of substances

102,428,688

53,097

2,188,004

104,669,789

Verify element

107

14

20

141

Verify hydrogens

–

–

–

–

Verify functional groups

–

–

–

–

Verify valence

242,615

836

122,034

365,485

Standardize annotations

–

–

–

 

Standardize valence bond

8245

165

1833

10,243

Standardize aromaticity

–

–

–

 

Standardize stereochemistry

–

–

–

 

Standardize explicit hydrogens

458

–

28

486

Rejected substances

251,425

1015

123,915

376,355

Rejection rate

0.25%

1.91%

5.66%

0.36%

Successfully standardized substances

102,177,263

52,082

2,064,089

104,293,434

Success rate

99.75%

98.09%

94.34%

99.64%

  1. Listed in the table is the absolute number of rejected substances for every step of the PubChem standardization protocol and the total as well as the overall standardization rejection rate for every structure class (organic, inorganic, mixed) as applied to the PubChem Substance database