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Describe the bug #5931 caused a regression in depicting molecules with MDL query atoms, which now hit a PRECONDITION.
PRECONDITION
To Reproduce
from rdkit import Chem from rdkit.Chem.Draw import rdMolDraw2D mol = Chem.MolFromMolBlock(""" MJ201100 6 6 0 0 0 0 0 0 0 0999 V2000 -1.7633 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 0.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7633 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 0.4794 0.0000 A 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 5 6 1 0 0 0 0 M END """) drawer = rdMolDraw2D.MolDraw2DSVG(-1, -1) drawer.DrawMolecule(mol) **** Pre-condition Violation bad query type Violation occurred on line 1169 in file /scratch/toscopa1/src/rdkit/Code/GraphMol/MolDraw2D/DrawMol.cpp Failed Expression: atom.getQuery()->getDescription() == "AtomOr" ****
Expected behavior An exception should not occur
The text was updated successfully, but these errors were encountered:
fixes rdkit#6054
781f7d3
I think this is a duplicate of #6033
Sorry, something went wrong.
fixes #6054 (#6055)
90c7d3c
Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
fixes rdkit#6054 (rdkit#6055)
2a5c006
7494c63
Successfully merging a pull request may close this issue.
Describe the bug
#5931 caused a regression in depicting molecules with MDL query atoms, which now hit a
PRECONDITION
.To Reproduce
Expected behavior
An exception should not occur
The text was updated successfully, but these errors were encountered: