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Table 2 The number of all and unique standardized compounds

From: Profiling and analysis of chemical compounds using pointwise mutual information

 

All compounds

Unique compounds

DrugBank

6768

6496

ChEMBL

1,666,863

1,512,302

PubChem

91,221,617

69,081,967

ZINC

285,732,863

157,914,301

merged_dbs

378,628,111

213,777,358

  1. Compounds are standardized using IMI eTox standardizer [36] and duplicates are identified using InChIKey calculated after compound standardization
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Journal of Cheminformatics

ISSN: 1758-2946

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