Table 2 Successful conversion (in %) of MOL files and systematic identifiers to InChI(ca)
From: Consistency of systematic chemical identifiers within and between small-molecule databases
Database | MOL | InChI | SMILES | IUPAC |
|---|---|---|---|---|
DrugBank | 98.9 | 100 | 99.1 | 93.6 |
ChEBI | 90.6 | 100 | 96.8 | 69.8 |
HMDB | 100 | 99.9 | 100 | 38.1 |
PubChem | 100 | 100 | 100 | 92.6 |
NPC | 99.7 | - | 100 | - |