Hi there,
Wouldn't that be (at least partly) possible with an exact structure search?
- @= : returns whether or not two molecules are the same.
Cheers,
George
On 20 February 2014 11:59, Greg Landrum <[email protected]> wrote:
> Sounds interesting. Can anyone provide a pointer to a doc with more
> specific info about what this actually does?
>
>
> On Thursday, February 20, 2014, Michał Nowotka <[email protected]> wrote:
>
>> Hi,
>>
>> Symix cartridge defines something called flexmatch - "Finds records that
>> are an exact match of the 2D or 3D structure that you specify in the query.
>> "
>> Is there anything similar in RDKit cartridge? I looked into documentation
>> and couldn't find this feature.
>>
>> Regards,
>> Michal Nowotka
>>
>
>
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