Table 7 Example of compounds rejected by PubChem pipeline
From: canSAR chemistry registration and standardization pipeline
Entry | Input molecule | canSAR standardization (FICTS) | PubChem errors | ChEMBL standardization | ChEMBL errors |
|---|---|---|---|---|---|
1 |
|
| Detect illegal valence for element “S” |
| 6, [‘InChI: accepted unusual valence(s)’], (2, ‘InChI: metal was disconnected’) |
2 |
|
| Detect illegal valence for element “S” |
| 2, ‘InChI: Metal was disconnected’ |
3 |
|
| Unable to fix pentavalent nitroso group |
| No issues detected |
4 |
|
| No issues detected |
| No issues detected |
