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The code tries to kekulize the molecule before doing its work and fails if the kekulization fails.
This is perfectly sensible for most molecules, but can cause problems if trying to do CIP assignment on fragments:
In [44]: m2 = Chem.MolFromSmarts('F[C@H](CNC)CCc(:c):c')
In [45]: m2.UpdatePropertyCache()
In [46]: Chem.AssignCIPLabels(m2)
[17:27:52] non-ring atom 7 marked aromatic
---------------------------------------------------------------------------
AtomKekulizeException Traceback (most recent call last)
<ipython-input-46-7ee1ccbf16f8> in <module>
----> 1 Chem.AssignCIPLabels(m2)
AtomKekulizeException: non-ring atom 7 marked aromatic
In this case, the CIP assignment is clearly defined and we should be able to generate it.
Things get more interesting with a molecule like this:
In [42]: m2 = Chem.MolFromSmarts('F[C@](Cl)c(:c):c')
In [43]: Chem.AssignCIPLabels(m2)
[16:36:35] non-ring atom 3 marked aromatic
---------------------------------------------------------------------------
AtomKekulizeException Traceback (most recent call last)
<ipython-input-43-7ee1ccbf16f8> in <module>
----> 1 Chem.AssignCIPLabels(m2)
AtomKekulizeException: non-ring atom 3 marked aromatic
Here we'll have to decide how to treat the aromatic bonds (since the CIP code only supports integral bond orders).
Configuration (please complete the following information):
RDKit version: master and current release
OS: all
The text was updated successfully, but these errors were encountered:
* Fixes#4996
also switches to using the GraphMol version of catch_main.cpp so builds are faster
* Fixes#4998
we should probably discuss this one
* compare with previous results
Describe the bug
The code tries to kekulize the molecule before doing its work and fails if the kekulization fails.
This is perfectly sensible for most molecules, but can cause problems if trying to do CIP assignment on fragments:
In this case, the CIP assignment is clearly defined and we should be able to generate it.
Things get more interesting with a molecule like this:
Here we'll have to decide how to treat the aromatic bonds (since the CIP code only supports integral bond orders).
Configuration (please complete the following information):
The text was updated successfully, but these errors were encountered: