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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