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We don't allow bond stereo in rings smaller than 8 atoms, but we do allow STEREOANY/EITHERDOUBLE, which doesn't make much sense to me:
In [1]: from rdkit import Chem ...: ...: m = Chem.MolFromMolBlock(""" ...: MJ201500 ...: ...: 9 9 0 0 0 0 0 0 0 0999 V2000 ...: -5.9375 1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -6.6519 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -5.2230 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -5.9375 2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -6.6519 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -7.3664 1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -5.2230 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -5.9375 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 ...: -4.5085 0.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 ...: 1 2 2 3 0 0 0 ...: 3 1 1 0 0 0 0 ...: 1 4 1 0 0 0 0 ...: 2 5 1 0 0 0 0 ...: 2 6 1 0 0 0 0 ...: 7 3 2 3 0 0 0 ...: 5 8 2 3 0 0 0 ...: 8 7 1 0 0 0 0 ...: 7 9 1 0 0 0 0 ...: M END ...: $$$$ ...: """) ...: ...: print(Chem.MolToMolBlock(m)) RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 -5.9375 1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 2.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3664 1.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9375 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5085 0.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 3 1 1 0 1 4 1 0 2 5 1 0 2 6 1 0 7 3 2 3 5 8 2 3 8 7 1 0 7 9 1 0 M END
This is happening in current master.
The text was updated successfully, but these errors were encountered:
Fixes #4494 (#4495)
f0feb11
* add fix * add test * Update Code/GraphMol/Chirality.cpp Co-authored-by: Greg Landrum <greg.landrum@gmail.com> Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
ricrogz
Successfully merging a pull request may close this issue.
We don't allow bond stereo in rings smaller than 8 atoms, but we do allow STEREOANY/EITHERDOUBLE, which doesn't make much sense to me:
This is happening in current master.
The text was updated successfully, but these errors were encountered: