[Dock-fans] A database to store my own ligand libraries?

John J. Irwin jji at cgl.ucsf.edu
Mon Aug 25 12:32:03 PDT 2008

Hi David

Thanks for your email and your interest in ZINC.

We are in the business of trying to help people do structure-based
virtual screening, which explains our focus on "ready-to-dock" formats
like mol2 and SDF. Frankly, the design of the SQL database itself is
quite mundane, and, I fear, with either be obvious or confoundingly
mysterious depending on your background. In particular, in includes
features that are probably only useful for the particular task for which
it was designed (ZINC). For almost any other application you will
probably want to make major changes. All that aside, I'll send it to you
later today, off the list.

Good luck!


David García Aristegui wrote:
> Hello, i was reading the list archives, but i'm unable to find an
> answer... sorry if this topic was discussed here before.
> I would like to create a database, to store my ligand libraries. Is
> available to study a schema (tables etc) of a database with similar
> functions? i only find how to obtain subsets (a sdf file with all the
> structures, for example) of ligand databases, but not the design of the
> relational database itself.
> Any suggestions? thank you in advanced. 
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