+ 1 - sp e.g., [#6^1][#7]
+ 2 - sp2 e.g., [#6^2][#6^2]
+ 3 - sp3 e.g., [#8^3]
Best regards,
Nina Jeliazkova
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Geoffrey Hutchison wrote:
>> We are looking to pointers/examples, explaining atom hybridization matching
>> "^" , implemented in OpenBabel . Is there additional information to the one
>> found at http://openbabel.org/wiki/SMARTS page?
>>
>
> I suspect your question is "how do you determine
an situation the
>> script or application must only be able to issue an http request. I
>> think thats utterly elegant.
>>
>> What do you think?
>>
>
> Bring it on. But do think about the API at least as much as
gards,
> >> Martin
> >
> > Anybody?
> > Isn't possible to avoid the kekulization when printing the SDF?
>
> Looks like you're right.
>
>
Citing the SDF spec :
http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
ctfile.pdf , page 16
Bond type
Inte
On 11 November 2011 11:36, David García Aristegui wrote:
> "store it alongside the database records as mychem does it" mmm,
> where? for me is unclear the MyChem database schema (obserialized field).
>
> A good example of chemical structures database is MolDB, by the way!!!
> http://merian.pch
Hello All,
I've received recently several SDF files, containing various identifiers
and calculated descriptors in the first line of SDF records, as in the
example below.
Is it something OpenBabel generates (I would normally expect these values
as SDF tags) ?
ID 2 CAS 00051-28-5 NAME 2,4-Dinitrop
Chris and Geoff, thank you for the clarifications.
Nina
On 13 February 2012 18:13, Chris Morley wrote:
> On 13/02/2012 15:22, Nina Jeliazkova wrote:
>> I've received recently several SDF files, containing various identifiers
>> and calculated descriptors in the first line o
