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 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss