./pbabel.pl does not convert smiles to 3D
Status: Beta
Brought to you by:
itubert
OCC1OC(O)C(O)C(O)C1O as a smiles string (glucose) does not convert into 3D coords when run through pbabel.pl eg: ./pbabel.pl -3 -i smiles -o xyz glu.smi x.xyz
gives
O 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000
C 0.0000 0.0000 0.0000
O 0.0000 0.0000 0.0000