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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