[Zinc-fans] total number of compounds in vendors subset -reg

[John J. Irwin]

Hi Rafi

Thanks for your email and your interest in ZINC. Sorry to take so long 
to get back to you.

I have recently exported a fresh copy of Sigma Aldrich in ZINC 8 
(http://zinc8.docking.org). There are 17,931 molecules in the source 
catalogs, and 15186 in ZINC. We downloaded every SDF file we could find 
on the Sigma Aldrich website. I've ordered the CD, and will include any 
additional molecules that may be there.

Previously we have included the "rare" library from Sigma Aldrich, based 
on files we received perhaps 5 years ago. There were nearly 200K of 
these. Since these are no longer available on the Sigma Aldrich website, 
they have been removed from ZINC. I think this change may account for 
some of the discrepancies you saw.

Good luck

John
UCSF ZINC Team




rafi A wrote:
> Hello,
>  
>
> Where can we find the total number of compounds in a subset?
>
>  
>
> For example I want to download the vendors/sigma Aldrich subset.
>
>  
>
> In the table column, catalog information: Source entries; shows 295,562.
>
> Another column, ZINC information: Loaded; shows 115,595. So I expected 
> the total number of molecules to be either 295,000 or 115,000.
>
>  
>
> But when I downloaded the mid pH,( SMILES or mol2) it shows only 
> 14,449 molecules.
>
>  
>
> Did I misunderstood something. Or can you tell me where I can find the 
> total number of molecules in a subset before downloading.
>
>  
>
> Thanks in advance.
>
>  
>
> Best regards,
>
> Rafi
>