Table 5 Summary of the number of compounds that have changed InChIKeys following standardisation for the SureChEMBL, ChEMBL literature and PubChem deposited set
From: An open source chemical structure curation pipeline using RDKit
| InChIKey layer change | SureChEMBL | ChEMBL Literature | PubChem |
|---|---|---|---|
| Connectivity | 15 | 13 | 67 |
| Connectivity and Protonation | 5 | 1 | 33 |
| Protonation | 67 | 297 | 4358 |
| Stereochemistry | 11 | 0 | 16 |
| Stereochemistry and Protonation | 0 | 0 | 4 |
| Total no of changed InChIKeys after standardisation | 98 | 311 | 4478 |
| Total no of compounds | 520174 | 147008 | 297864 |
| % changes InChIKeys | 0.19 | 0.21 | 1.50 |