Hi Greg,
For the following molecule when I draw it shows a cyclic structure.
>>testm = Chem.MolFromSmarts('[N:1][C@@H:2]([OH1:3])\[CH1:4]=[CH1:5]/[C@H
:6]([N:8])[OH1:7]')
But when I check the atoms/bonds for ring information it returns False. For
example,
>>for a in testm.GetAtoms():
...: print a.IsInRing()
...:
Although it returns false but by drawing the molecule its clear that the
molecule is cyclic. Is it something related to molecule generated from
SMARTS? Is there any way to get proper ring information for molecule
generated from SMARTS?
Thanks,
*Syeda Sabrina*
*Graduate Assistant*
*25, Fenske Laboratory*
*Department of Chemical Engineering, Penn State University*
*University Park, PA*
*
*
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