On Mar 26, 2012, at 5:14 AM, Greg Landrum wrote:
> 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'
Sweet!
I'll check out the new code tomorrow and let you know how it goes.
Andrew
[email protected]
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