This looks bad:
echo "C/C=C/C" | babel -i smi -o sdf | babel -i sdf -o can
CC=CC
Notice the cis/trans bonds are lost. In OB 2.2.x, it works correctly:
echo "C/C=C/C" | babel -i smi -o sdf | babel -i sdf -o can
C/C=C/C
The problem seems to be here in 2.3.x:
echo "C/C=C/C" | babe
Hello,
I am trying to convert smiles of a molecule to pdb and xyz using babel. My
pdb looks fine but the xyz is all scrambled up. I would be really thankful
if anyone can help me out with this. The molecule is a C70 fullerene
derivative.
Here is the smiles file:
http://forums.openbabel.org/file
