Oops, I forgot to reply to the list…Noel,Thank you for your email. I appreciate your help on this.Let me start with a little more background on the problem. I am using Pybel to extract the information I need about a set of ~875 PAH molecules (including alkyl substituted and radical PAHs). I gave th
> Let me start with a little more background on the problem. I am using Pybel
> to extract the information I need about a set of ~875 PAH molecules
> (including alkyl substituted and radical PAHs).
...
> "signature" of an error is typically that a C atom is labelled as sp3
> hybridized when it o
> And in that python file, when I typed "import openbabel" then it didn't work.
> However when I typed "import openbabel" in python command line or run a
> python file with openbabel, it didn't call error.
> It works very well.
Well, I'm not an expert at ajax, but I suspect the server's error log
Well, Geoff, if you're going to be working on this I've recently been
subjecting ChEMBL to some canonicalisation tests, and can supply a good few
more test cases. I'll wrap them up and email them to you off list tomorrow.
- Noel
On 17 April 2012 15:11, Geoffrey Hutchison wrote:
> > Let me start
On Tue, Apr 17, 2012 at 7:56 AM, Noel O'Boyle wrote:
> Well, Geoff, if you're going to be working on this I've recently been
> subjecting ChEMBL to some canonicalisation tests, and can supply a good few
> more test cases. I'll wrap them up and email them to you off list tomorrow.
Would it be poss
I am happy to send you the entire test set if you are interested. Just reply to
me off list.
Tom
--
Dr. Thomas C. Allison, NIST
thomas.alli...@nist.gov
301-975-2216
On Apr 17, 2012, at 10:11 AM, Geoffrey Hutchison wrote:
>> Let me start with a little more background on the problem. I am usin
One more interesting (and related) case: pleiadene
Carbons 3 and 8 are labelled as radical centers. Clearly this is a consequence
of the xyz format as you point out below.
Tom
-
30
C 0.0308731391 1.4691736561 0.0066435902
C 0.0509994911 -0.0014052265
Thank you for your reply.
Maybe I must implement it using C++.
I have post this message, but today I found it was not in the maillist.
Sorry.
Hugh
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