[Zinc-fans] how to download the database of compounds completely

[John J. Irwin]

Hi Yolanda

> I have a question that how to download the database of compounds 
> completely.
> I noticed that it has a download button such as "download all these as 
> SMILES,MOL2,SDF" in the compounds browsing web page, is that usable?
It should work. If it doesn't, tell me exactly what doesn't work and I 
will try to fix it.
> Another question is that whether min-PH subset and reference subset 
> are overlapping?  I want to download the lead_like subset.
If you are docking at or near physiological pH, you probably want the 
"usual" subset, which includes the reference structures (pH 7) and 
additional protonated forms near physiological pH ("mid" subset"). You 
get both with the "usual" download scripts.
> And in the downloaded mol2 file, what did these compounds were sorted by?
I think they are random. you can sort them any way you like.
> I'm a novice in zinc and sorry for so much questions.
> Any answer would be much appreciated.

I hope this is of some use. Good luck!


John
UCSF ZINC Team