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This seems similar or related to issue #4996:
(I'm using RDKit Release 2022_03_1b1).
mb = """ Mrv2202 03282213442D 0 0 0 0 0 999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 1 M V30 BEGIN ATOM M V30 1 C 3.3342 -1.54 0 0 CFG=1 M V30 2 C 4.6679 -0.77 0 0 CFG=1 M V30 3 C 4.6679 0.77 0 0 M V30 4 C 3.3342 1.54 0 0 M V30 5 C 2.0005 0.77 0 0 M V30 6 C 2.0005 -0.77 0 0 CFG=2 M V30 7 C 3.3342 -3.08 0 0 M V30 8 C 0.6668 -1.54 0 0 M V30 9 C -0.6668 -0.77 0 0 M V30 10 * 3.3342 3.08 0 0 M V30 11 C -2.0005 -1.54 0 0 M V30 12 C 6.0016 -1.54 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 1 7 CFG=3 M V30 8 1 6 8 CFG=1 M V30 9 1 8 9 M V30 10 1 4 10 M V30 11 1 9 11 M V30 12 1 2 12 CFG=1 M V30 END BOND M V30 END CTAB M END""" m = Chem.MolFromMolBlock(mb) Chem.AssignCIPLabels(m) --------------------------------------------------------------------------- RuntimeError Traceback (most recent call last) <ipython-input-3-ad5ba0ccc1a6> in <module> ----> 1 Chem.AssignCIPLabels(m) RuntimeError: Substituents should be topologically equivalent!
The text was updated successfully, but these errors were encountered:
Fixes #5142 (#5164)
c02e35d
* add a test * update more atomic num == 0 rules
5f7e6e4
Successfully merging a pull request may close this issue.
This seems similar or related to issue #4996:
(I'm using RDKit Release 2022_03_1b1).
The text was updated successfully, but these errors were encountered: