Hi Greg,
I think the new version of rdkit now preserves the chirality of input
molecule, if there is no chirality in the reaction. I was wondering does it
work on tetrehedral chirality only? Or it works on the cis/trans chirality
as well? For example for the following case I did not find it working as
desired.
>>rxn =
AllChem.ReactionFromSmarts('[CX4:4][CH1:3]=[CH1:2][CX4:5].[Br:1]>>[C:5][C:2]=[C:3][C:4][Br:1]')
>>rxn.Initialize()
>>r = [Chem.MolFromSmiles('CCC\C=C\C(C)C'), Chem.MolFromSmiles('Br')]
>>ps = rxn.RunReactants(tuple(r))
>> for p in ps:
...: for m in p:
...: print Chem.MolToSmiles(m, isomericSmiles= True)
...:
[out] CCC(Br)C=CC(C)C
[out] CCCC=CC(C)(C)Br
Any thoughts?
Thanks
Sabrina
*Syeda Sabrina*
*Graduate Assistant*
*25, Fenske Laboratory*
*Department of Chemical Engineering, Penn State University*
*University Park, PA*
*
*
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