Table 4 Checker penalty scores on the current version of ChEMBL (ChEMBL 26)
From: An open source chemical structure curation pipeline using RDKit
Penalty score | Penalty explanation | No of compounds |
|---|---|---|
6 | InChI: Accepted unusual valence(s) | 10 |
Molecule has a radical that is not found in the known list | 9 | |
Molecule has six (or more) atoms with exactly the same coordinates | 50 | |
5 | InChI_RDKit/Mol stereo mismatch | 810 |
Mol/Inchi/RDKit stereo mismatch | 6 | |
RDKit_Mol/InChI stereo mismatch | 771 | |
Molecule has a crossed bond in a ring | 632 | |
Molecule has two (or more) atoms with exactly the same coordinates | 259 |