> I've attached an example sdf file with 20 structures, all of which show this
> behaviour.
> I hope someone can take a look and see if I'm doing something odd or how I
> might correct this.
As Craig said, you're not doing anything odd. Breaking ties is tough, and this
type of testing really tax
On 7/21/10 5:39 PM, TJ O'Donnell wrote:
> In building a database of pubchem and other publicly available structures,
> I'm converting from molfile to isomeric cansmi. In several cases (about
> 7 per thousand)
> I get one cansmi from the molfile, but another when I ask for the cansmi
> of the
> resu
