From: An open source chemical structure curation pipeline using RDKit
Penalty score | Penalty explanation |
---|---|
7 | Error-9986 (Cannot process aromatic bonds) Illegal input InChI: Unknown element(s) |
6 | All atoms have zero coordinates InChI: Accepted unusual valence(s) InChI: Empty structure Molecule has 3D coordinates Molecule has a radical that is not found in the known list Molecule has six (or more) atoms with exactly the same coordinates Number of atoms less than 1 Polymer information in mol file V3000 mol file |
5 | InChI_RDKit/Mol stereo mismatch Mol/Inchi/RDKit stereo mismatch RDKit_Mol/InChI stereo mismatch Molecule has a bond with an illegal stereo flag Molecule has a bond with an illegal type Molecule has a crossed bond in a ring Molecule has two (or more) atoms with exactly the same coordinates |
2 | InChI_Mol/RDKit stereo mismatch Molecule has a stereo bond in a ring Molecule has an atom with multiple stereo bonds Molecule has a stereo bond to a stereocenter Molecule has the 3D flag set for a 2D conformer Other InChI Warnings |