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 hybridization?" The rules
> are given in data/atomtyp.txt.
>
> e.g.
>
>> INTHYB [C] 3 #sp3 carbon
>> INTHYB [c,$(C=*)] 2 #sp2 carbon
>> INTHYB [$([#6]([#8D1])[#8D1])] 2 #sp2 carbon
>> INTHYB [$(C#*),$(C(=*)=*)] 1 #sp carbon
>>
>> INTHYB [N] 3 #sp3 nitrogen
>> INTHYB [n,$(N=*),$(N[#6,#7,#8]=,:,#*)] 2 #sp2 nitrogen
>> INTHYB [ND1,ND2,ND3]a 2 #sp2 nitrogen
>> INTHYB [$(N#*),$([ND2](=*)=*)] 1 #sp nitrogen
>> ...
>>
>
>
Thank you, this is helpful indeed.
Nina
> Hope that helps,
> -Geoff
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