[Zinc-fans] how to sort compounds by zinc ID

[John J. Irwin]

Hi Yolanda

We do not support sorting the output from ZINC. I realize it would be 
easy to do, but it should also be easy for you to re-sort files locally 
in any arbitrary order.

Good luck with docking

John
UCSF ZINC Team


Äî Áõ wrote:
> Dear zinc-fans:
>  
> Sorry for asking so naive questions. I have downloaded the specs 
> "usual" subset. And I found that compouds in the .mol2 files were 
> sorted at random.
> I would like to know is there any method that can sort them by zinc ID 
> from low-to-high. Shall I have to program by myself ? Or is there any 
> existing method? The reason I want to do this is I think it will be 
> compared with the properties table for convenience.
> Thank you for your patience.
> Any answer would be appreciated !
>  
> Best regards,
>
>
> Yolanda Guo
> Northeast Normal University  
>
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