On Oct 23, 2015, at 12:03 AM, Nathan Pimental wrote:
> 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 don't know VB, but if the following (almost) worked
> Dim myObConv As New OBConversion
> Dim mymol As New OBMol
> myObConv.SetInFormat("smi")
> myObConv.AddOption("")
then try
myObConv.AddOption("c", myObConv.OUTOPTIONS)
In my own notes I have:
# The "i" flag means "don't include isomeric"
# Disable isomeric output
obconversion.AddOption("i", OUTOPTIONS)
## One of the following
# Generate an Open Babel canonical string
obconversion.AddOption("c", OUTOPTIONS)
# Generate a universal SMILES
obconversion.AddOption("U", OUTOPTIONS)
# "anti-canonical" uses randomly assigned atom classes
obconversion.AddOption("C", OUTOPTIONS)
# InChI-fied SMILES
obconversion.AddOption("I", OUTOPTIONS)
Andrew
[email protected]
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