> Would it make sense to coordinate a switch with an OpenBabel release? I'm
> not advocating yes or no, just curious.
Doesn't make much difference either way, but it's probably better not to impede
any pending bug-fix releases. Seems like we're due for a 2.3.x release with all
of Craig's bug r
>
> If I'm not mistaken, these two SMILES should represent the same molecule,
but OB thinks they're different:
c1n1
c1[n]1
According to the SMILES spec, putting the nitrogen in brackets only says
that its charge is zero and H-count is zero, which are the defaults when
the nitrogen i
Hi,
Deleting the copying of the molecule should be no problem since the
ferrocene specific code is also gone. This code was added to make the
canonicalization of ferrocene-like structures possible. Since it
requires 10! labelings to be analysed, it took "forever" to find the
canonical labeling. Th
Bugs item #3529538, was opened at 2012-05-24 11:42
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Bugs item #3529530, was opened at 2012-05-24 11:10
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> I should probably devise a test application to add to OpenBabel so that this
> doesn't happen again. Is there some way to add a test to the system where
> success is defined by performance rather than correct output?
There are a few ways. Probably the easiest is to add a small unit test (look
Here are my changes:
http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/formats/smilesformat.cpp?r1=4758&r2=4763&;
Craig
On Thu, May 24, 2012 at 8:00 AM, Craig James wrote:
> On Thu, May 24, 2012 at 7:45 AM, Craig James wrote:
>
>> On Thu, May 24, 2012 at 6:03 AM, Noel O
On Thu, May 24, 2012 at 7:45 AM, Craig James wrote:
> On Thu, May 24, 2012 at 6:03 AM, Noel O'Boyle wrote:
>
>> Looking at "blame" online, it seems that Tim made the change to allow
>> ferrocene structures to be normalised for the eMolecule
>> canonicalisation tests:
>>
>>
>> http://openbabel.svn
On Thu, May 24, 2012 at 6:03 AM, Noel O'Boyle wrote:
> Looking at "blame" online, it seems that Tim made the change to allow
> ferrocene structures to be normalised for the eMolecule
> canonicalisation tests:
>
>
> http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/formats/
Looking at "blame" online, it seems that Tim made the change to allow
ferrocene structures to be normalised for the eMolecule
canonicalisation tests:
http://openbabel.svn.sourceforge.net/viewvc/openbabel/openbabel/trunk/src/formats/smilesformat.cpp?r1=4033&r2=4034&;
IMO, structure normalisations
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