Hi,
A reaction that splits a molecule, [O:1][C:2]>>[O:1].[C:2] could be applied
without problem on a linear molecule, i.e. CCOCCC
This yields [CCCO,CC],[CCO,CCC] as expected.
However the same reaction gives strange results when applied on a ring: C1COCCC1
I'd expect this to yield CCCCCO, but the actual result is:
[CCCCO,CCCCC],[CCCCO,CCCCC]
A bug?
Here is my code:
from rdkit import Chem
from rdkit.Chem import AllChem
# mol=Chem.MolFromSmiles('CCOCCC')
mol=Chem.MolFromSmiles('C1COCCC1')
reaction=AllChem.ReactionFromSmarts('[O:1][C:2]>>[O:1].[C:2]')
products=reaction.RunReactants((mol,))
for x in range(len(products)):
for y in
range(len(products[x])):
print Chem.MolToSmiles(products[x][y])
Best regards,
Lars------------------------------------------------------------------------------
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