Hi,
I have this molfile:
mn beaker 08211400002D
10 10 0 0 0 0 1 V2000
-1.6741 -0.2687 0.0000 C 0 0
-2.3885 -0.6812 0.0000 C 0 0
-2.3885 -1.5063 0.0000 C 0 0
-1.6741 -1.9188 0.0000 C 0 0
-0.9596 -1.5063 0.0000 C 0 0
-0.9596 -0.6812 0.0000 C 0 0
-0.2451 -0.2686 0.0000 C 0 0
-0.2451 0.5563 0.0000 O 0 0
0.4692 -0.6811 0.0000 C 0 0
0.4692 -1.5061 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
7 9 1 0
9 10 1 0
7 8 1 1
M END
and as you see the last bond clearly has stereo. But when I read this
molfile to rdkit and loop over bonds, this information is missing:
from rdkit import Chem
mol = Chem.MolFromMolBlock(ctab)
for bond in mol.GetBonds():
print bond.GetStereo()
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
STEREONONE
How can I get stereo information about the last bond?
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