On Fri, Jun 29, 2012 at 7:45 AM, Greg Landrum wrote:
>
> The test I devised was the following :
>
> 1) Read a molecule from the sdf
> 2) generate canonical smiles csmi
> 3) Parse csmi to give a new molecule
> 4) generate a new canonical smiles and make sure it matches csmi
> 5) Pick 5 random atoms
Dear all,
I've been making some changes to the SMILES canonicalization code. My
original intent was to get the code to efficiently and correctly
generate SMILES for fragments of molecules (demo of this below). Along
the way I realized that I could make the canonicalization faster and,
I think, mor
