Dear colleagues,
When I run MolToSmiles on a molecule with a 6-valenced sulfur, it produced
a problematic smiles. Seems it's a bug?
Thanks.
Ling
Running "Chem.MolToSmiles(Chem.MolFromMolFile("mol.sdf"))" on the following
sdf, I got
'C[S@OH16](F)(F)(F)(F)F'
-------------------------------------------------------------------------------------------------------------
RDKit 3D
7 6 0 0 1 0 0 0 0 0999 V2000
-2.0677 2.3607 1.4012 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 2.6304 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 3.0975 0.8090 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 2.9001 -1.4012 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 4.1559 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 2.1634 -0.8090 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
2 6 1 0
2 7 1 0
M END
$$$$
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