The KG currently has 9708 compounds from DrugBank. DB05697, DB06517, and DB15351 have been deprecated from DrugBank in the sense that there are no associated pages. DB02709 is a duplicate of DB05073 and should be merged
For the rest 9704 ids, 8968 are characterized as "small-molecule" typed drugs in DrugBank and 736 are
characterized as "Biotech" typed drugs in DrugBank. A full list of them are separately stored in drugbank_smiles.txt
and drugbank_biotech.txt.
For the 8968 "small-molecule" typed drugs, we manage to extract SMILES
(The simplified molecular-input line-entry system) for 8807 of them from DrugBank, PubChem, KEGG, ChEMBL, and
ChemSpider. The SMILES can be found in drugbank_smiles.txt. For the rest "small-molecule" typed drugs, SMILES is not
available either because their structural information is not available or because they are substances of multiple
ingredients.
We also include the weight of compounds available in DrugBank in drugbank_weight.txt. For compounds whose weight
information is missing, we use -1 for a placeholder. The weight information is available for 7158 compounds
and missing for 2547 compounds.