From: Efficient ring perception for the Chemistry Development Kit
Chemical | n structures | MCB | Essential | Relevant | All |
---|---|---|---|---|---|
structure | |||||
chebi_108 | 26,790 | 56,572 | 55,687 | 57,401 | ∼126,713 |
nci_aug00 | 250,172 | 599,876 | 591,144 | 606,045 | ∼1,007,643 |
zinc_frag | 504,074 | 880,296 | 875,801 | 882,393 | ∼1,022,498 |
chembl_17 | 1,318,180 | 4,505,285 | 4,455,907 | 4,563,027 | ∼6,599,942 |
zinc_leads | 5,135,179 | - | - | - | ∼14,816,752 |