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
--
View this message in context:
http://forums.openbabel.org/The-Python-binding-of-FindAutomorphisms-tp4560736p4566480.html
Sent from the General d
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
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30
C 0.0308731391 1.4691736561 0.0066435902
C 0.0509994911 -0.0014052265
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
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
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
> 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
> 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
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
