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I hit this while working on the failed test in #7426:
fromrdkitimportChematropTestFile='../Code/GraphMol/FileParsers/test_data/atropisomers/RP-6306_atrop1.sdf'mol=Chem.MolFromMolFile(atropTestFile)
# Strip conformers so that we can't accicentally use themmol.RemoveAllConformers()
# This is the atrop bondbond=mol.GetBondWithIdx(3)
assertbond.GetStereo() ==Chem.BondStereo.STEREOATROPCWps=Chem.SmilesWriteParams()
cxsmi1=Chem.MolToCXSmiles(mol, ps, Chem.CXSmilesFields.CX_ALL_BUT_COORDS)
print(f'{cxsmi1=}') # cxsmi1='Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C |wD:11.11|'mol2=Chem.MolFromSmiles(cxsmi1)
cxsmi2=Chem.MolToCXSmiles(mol2, ps, Chem.CXSmilesFields.CX_ALL_BUT_COORDS)
print(f'{cxsmi2=}') # cxsmi2='Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C |wU:10.9|'# Smiles canonicalization should be stableassertcxsmi1==cxsmi2, 'canonicalization is not stable!'# AssertionError: canonicalization is not stable!
The text was updated successfully, but these errors were encountered:
I hit this while working on the failed test in #7426:
The text was updated successfully, but these errors were encountered: