.com]
>Sent: Monday, August 29, 2011 5:45 PM
>To: Róbert Kiss
>Cc: openbabel-discuss@lists.sourceforge.net
>Subject: Re: [Open Babel] SDF conversion test results
>
>Hi Robert,
>
>I've gotten the figure down to 120.
>
>69 of the remaining problems (as far as I can
Hi Robert,
I've gotten the figure down to 120.
69 of the remaining problems (as far as I can tell) are due to
differences between how the InChI code and Open Babel handle the
situation where you have a tetrahedral center where two of the three
non-stereo bonds are very close (in angle) to each ot
Hi Chris,
Thanks for the corrections! I added some notes below.
>-Original Message-
>From: Chris Morley [mailto:c.mor...@gaseq.co.uk]
>Sent: Tuesday, August 23, 2011 12:51 PM
>To: openbabel-discuss@lists.sourceforge.net
>Subject: Re: [Open Babel] SDF conversion test resu
Great! Thanks Noel!
Robert
>-Original Message-
>From: Noel O'Boyle [mailto:baoille...@gmail.com]
>Sent: Tuesday, August 23, 2011 12:29 PM
>To: Róbert Kiss
>Cc: openbabel-discuss@lists.sourceforge.net; Chris Morley
>Subject: Re: [Open Babel] SDF conversion test
On 23/08/2011 11:29, Noel O'Boyle wrote:
> I note that Chris has fixed some problems with metals, and we're down
> to 146 failures.
Some notes on this are below. (I was waiting to make sure the changes
didn't cause mass test failure.)
On 09/08/2011 13:39, Róbert Kiss wrote:
> We recently did so
I note that Chris has fixed some problems with metals, and we're down
to 146 failures. Of these 57 have a particular substructure that
appears to confuse OB.
- Noel
--
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Thanks Noel! I'm very much impressed about the OpenBabel support -
even though it is not a commercial product you take these issues
seriously. Much appreciated!
On Tue, Aug 16, 2011 at 1:48 PM, Noel O'Boyle wrote:
> I've looked into the stereo examples and fixed 1 and 2 in SVN,
> bringing the num
On 17 August 2011 11:56, Róbert Kiss wrote:
> Thanks Noel! I'm very much impressed about the OpenBabel support -
> even though it is not a commercial product you take these issues
> seriously. Much appreciated!
> On Tue, Aug 16, 2011 at 1:48 PM, Noel O'Boyle wrote:
>> I've looked into the stereo
I've looked into the stereo examples and fixed 1 and 2 in SVN,
bringing the number of failures down to 554.
Number 6 was by design, but I've queried whether this is the right
thing to do on the Blue Oblelisk exchange
(http://blueobelisk.shapado.com/questions/how-should-unspecified-tetrahedral-ster
Thanks for this - it is really useful and I'll go through these
by-and-by. It's also really nice to have an independent verification
of the error rate of this sort of conversion.
Regarding the specifics, the stereo examples may or may not be bugs
(I'll have to check each individually), but the imp
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