Here's a fun one.
I was writing up an article about how to generate a SMILES with an arbitrary
atom ordering by using a lot of dot disconnects.
I had to work around what I think is a problem with RDKit's SMILES parser
Here's a minimal example of the failure
>>> mol = Chem.MolFromSmiles("C1.C12
Hi Andrew,
On Sat, Dec 25, 2010 at 4:24 AM, Andrew Dalke wrote:
> Here's a fun one.
>
> I was writing up an article about how to generate a SMILES with an arbitrary
> atom ordering by using a lot of dot disconnects.
Heh, I was wondering if you were going to take that one up. Knowing
how much yo
On Dec 27, 2010, at 5:41 AM, Greg Landrum wrote:
> Heh, I was wondering if you were going to take that one up. Knowing
> how much you enjoy (ab)using dot diconnects it seemed likely. :-)
And take it up I did. Here's the essay I just wrote about the technique.
http://dalkescientific.com/writings/d
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