Dear TJ,
On Fri, Oct 26, 2012 at 12:10 AM, TJ O'Donnell wrote:
>
> In a recent list of about 100,000 smiles, I ran into 512 that caused
> some problems.
> Basically, the stereochemistry of the canonicalized (isomericSmiles=True)
> smiles
> gets reversed. I saw some discussion of this topic a wh
Hi All
In a recent list of about 100,000 smiles, I ran into 512 that caused
some problems.
Basically, the stereochemistry of the canonicalized (isomericSmiles=True) smiles
gets reversed. I saw some discussion of this topic a while back, but it seems
it had not been resolved.
[15:07:50] Warning: r
Hello Greg,
Thank you for your email.
After reading it I continued trying various workarounds. I could unzip and
grep as you had done and seen that the archive contained the file. I tried
unzipping it , using 7-zip , windows "Extract All files" option..no matter
what I did ..the file never showed
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