Table 4 Effect of different standardisation rules on the consistency between MOL files and systematic identifiers (in % agreement)
From: Consistency of systematic chemical identifiers within and between small-molecule databases
Database | Comparison | FICTS | uICTS | FuCTS | FIuTS | FICuS | FICTu |
|---|---|---|---|---|---|---|---|
DrugBank | MOL–InChI | 98.2 | 99.0 | 99.0 | 99.0 | 99.4 | 99.8 |
MOL–SMILES | 98.5 | 98.6 | 98.6 | 98.6 | 99.5 | 99.7 | |
MOL–IUPAC | 90.0 | 90.1 | 90.0 | 90.1 | 93.5 | 96.2 | |
ChEBI | MOL–InChI | 96.5 | 98.9 | 98.5 | 98.4 | 99.2 | 99.6 |
MOL–SMILES | 96.5 | 96.6 | 96.6 | 96.6 | 99.6 | 99.8 | |
MOL–IUPAC | 75.3 | 75.6 | 75.4 | 77.1 | 79.7 | 91.9 | |
HMDB | MOL–InChI | 89.3 | 89.8 | 89.7 | 90.3 | 89.9 | 98.5 |
MOL–SMILES | 37.2 | 37.3 | 37.2 | 38.0 | 43.1 | 98.3 | |
MOL–IUPAC | 55.7 | 55.8 | 55.8 | 57.5 | 58.8 | 84.8 | |
PubChem | MOL–InChI | 97.7 | 97.9 | 97.9 | 97.9 | 99.3 | 99.9 |
MOL–SMILES | 97.8 | 97.9 | 97.9 | 97.8 | 99.2 | 99.9 | |
MOL–IUPAC | 87.2 | 87.7 | 87.5 | 87.2 | 93.7 | 97.2 | |
NPC | MOL–SMILES | 93.4 | 93.5 | 93.4 | 93.4 | 98.0 | 99.8 |