[Zinc-fans] basic question re: numbers

[Martin Stoermer]

Hi folks,

A question I've been meaning to ask for a while, but put off because I  
thought I could work it out for myself...

• According to "Fun Zinc facts", this morning there are about 22M  
compounds "in" ZINC
• If I add up all the compounds "loaded"under the individual vendors (http://zinc.docking.org/vendor0/ 
) it comes to ~13M compounds
• The Property subset "Zinc everything" (#10) has 8.5M compounds.

Does this mean that ~9M compounds are in the DB but not fully loaded,  
or is it that they don't pass filtering, or both? I know that the  
property subsets are created and of course become slightly redundant  
almost immediately so #10 will not ever be the same 22M compounds as  
in "Fun Zinc facts", but where are the other compounds in the vendor- 
supplied-database -> "Zincification" - pipeline?

cheers,
Martin


On 15/01/2009, at 3:13 PM, Tarun Jain wrote:

> Dear Zinc-Fans,
>
> On the ZINC database, under the Search and Browse, I am trying to  
> search for an entry ‘ZINC08368114’. I am repeatedly getting this  
> message:
> No hits found select s.sub_id,s.smiles from substance s, protomer p,  
> catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and  
> ci.cat_id_fk = c.cat_id and c.free=1 and p.sub_id_fk = s.sub_id and  
> ( s.sub_id = 8368114 ) limit 0,500
> Also, when I am uploading a list of zinc codes as a text file (50 -  
> 100 codes), I don’t retrieve the information of all the codes.
> Please suggest if it is a temporary problem or I have to modify my  
> search. I have seen a similar problem reported by Marc.
>
>
> Thanks & Regards,
> Tarun Jain, Ph.D.
> Research Scientist, Molecular Modeling,
> Department of Medicinal Chemistry, R&D III
> Ranbaxy Research Laboratories
> PlotNo. 20, Sector - 18
> Gurgaon - 122001, Haryana
> India
> Ph.- 91-124-2342001-10 Ext. - 5210
>
>
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