On Sun, Mar 25, 2012 at 5:58 PM, Greg Landrum <[email protected]> wrote:
>
> Unfortunately there's no secret option to MolToSmarts. Adding an
> "allBondsExplicit" option to MolToSmiles would, on the other hand, be
> easy. Easy enough that it ought to be doable for this release. I'll
> take a look over the next couple days and let you know when it's in.
Ok, that was easy. There's a first version in svn now.
Example of usage:
In [2]: Chem.MolToSmiles(Chem.MolFromSmiles('c1ccccc1'),allBondsExplicit=True)
Out[2]: 'c1:c:c:c:c:c:1'
-greg
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