Thanks, that worked wonderfully! now I just have to get the rest of my code
up to shape... I'm writing a function to list all basic isomers (no rings)
for a set number of carbon atoms. It checks for duplicates through
canonization. Unfortunately, at the moment, the function is only returning
the 'normal' isomer. I'll get it worked out, though.
Thanks,
Nathan Pimental
~
On Thu, Oct 22, 2015 at 6:34 PM, Andrew Dalke <da...@dalkescientific.com>
wrote:
> 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
> da...@dalkescientific.com
>
>
>
>
> ------------------------------------------------------------------------------
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> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
--
--Nathan Pimental,
--Peppertree Labs (http://ptp.x10.mx)
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