Hello,
I need to convert a SMILES string (below) to xyz coordinates. When
I try to do this, the correct structure is shown in Firefox, but the
list of coordinates (below) contains only zeros, and when I save the
output as a PDB (so I can view it in Chimera), I only see a single Au
atom. How can I fix this problem?
SMILES string:
[S@]1(C)[Au][S@]([Au][S@](C)[Au][S@]([Au]1)C)C
C:\Users\MGP\Desktop\au4-4me.log
xyz output
24
S 0.00000 0.00000 0.00000
C 0.00000 0.00000 0.00000
Au 0.00000 0.00000 0.00000
S 0.00000 0.00000 0.00000
Au 0.00000 0.00000 0.00000
S 0.00000 0.00000 0.00000
C 0.00000 0.00000 0.00000
Au 0.00000 0.00000 0.00000
S 0.00000 0.00000 0.00000
Au 0.00000 0.00000 0.00000
C 0.00000 0.00000 0.00000
C 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
H 0.00000 0.00000 0.00000
Thanks,
Matthew
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