Dear Toby,
On Fri, Nov 4, 2011 at 1:55 PM, Toby Wright wrote:
>
> On line 11 of the file Data/Crippen.txt the label says "C2" but the
> SMARTS expression, "log p" and MR values are as expected for case "C3"
> from Wildman&Crippen '99, which suggests that the thing wrong is
> simply the label.
Ye
Hi Toby,
Looking at the paper and the Crippen.txt file I would say you are right. I am
not an expert for optimized SMARTS but I would guess by just leaving the "A"
out of the definition the SMARTS should be ok.
Cheers
Nik
-Original Message-
From: Toby Wright [mailto:toby.wri...@inhibo
Hi,
On line 11 of the file Data/Crippen.txt the label says "C2" but the
SMARTS expression, "log p" and MR values are as expected for case "C3"
from Wildman&Crippen '99, which suggests that the thing wrong is
simply the label.
I also have a question that might be a bit foolish as I'm not an
accomp
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