I hope this isn't too much of an annoyance (I'm not very good at
reading the API), but I was wondering how one uses openbabel to convert
smiles into canonical (ordered) smiles format: the gui does it with ease,
there's a check box for this feature. I'm using VB.NET, but if someone
knows how to do this in any language, I can probably figure out how to do
it in VB.NET.
I thought something like this might work, but I haven't a clue what
option to use, or how to convert the molecule back to smiles, canonically:
Dim myObConv As New OBConversion
Dim mymol As New OBMol
myObConv.SetInFormat("smi")
myObConv.AddOption("")
No need for the answer to work like this, though, as I'm sure these is
more than one way to do this.
Thanks for any help,
Nathan Pimental
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