Re: [Rdkit-discuss] identify isomers using canonical SMILES

[Greg L. <gre...@gm...>]

Dear Cheng,

On Sat, Feb 21, 2009 at 11:54 PM, Cheng Wang <che...@ho...> wrote:
>
> I am a newcomer to RDKit and I just start to read the getting start file and
> the manual.
> What I want to do is to provide a list of species with SMILES and then have
> RDKit identify
> all the isomers among the species.  The species includes hydrocarbons,
> aromatics, to name
> a few.  I would like to know whether this is doable in RDKit (my initial
> impression is yes).
> If yes, could someone give me some hints on how to do this task or point me
> to the right
> place in the user manual?

I'm not completely sure what you mean by "all the isomers", can you
provide a little bit more specific information about what you'd like
to do?

-greg