[Zinc-fans] schema and data, or ID and SMILES string

[John J. Irwin]

Hi Michael

Thanks for your interest in ZINC.

Michael K Wasnick wrote:
> Hi,
>  
> (I scanned as far back as June 2006, sorry in advance if this question
> has already been answered.)
>  
> Is it possible to download the schema and the data for the MYSQL 4.1
> ZINC database? 
> If not, is it possible to get just a dump of the table that has the
> ZINC identifier for each compound and its SMILES string?
You can get all ZINC IDs and SMILES strings in the "everything subset".
http://zinc.docking.org/subset1/10/10_p0.smi.gz
>  
> My interest is to integrate the ZINC data into with other data that we
> have in-house, and the main piece of functionality that I need to
> build (or modify if someone else built it and it is available) is to
> be able to do a substructure search of ZINC behind our firewall.
I hope the above file will work for you. Sorry to take so long to get
back to you.

John