On Tue, Dec 4, 2012 at 12:52 PM, Andrew Dalke <[email protected]>wrote:
> On Dec 4, 2012, at 11:56 AM, Greg Landrum wrote:
> > Bonds are matched purely using bond type, with the one exception that a
> bond of unspecified type matches anything and is matched by anything.
>
> And I forgot to ask - is there any way in SMILES to produce a
> bond of unspecified type?
>
>
In the SVN version of the RDKit, you can use a "~" in SMILES to get an
unspecified type. The released versions don't have support for this.
-greg
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