[Zinc-fans] Making your own subset

[John J. Irwin]

If you use mitools (molinspiration.com) to compute properties it will 
process around 200K to 500K molecules per hour on a modern CPU. But you 
can also just download the precomputed properties from ZINC as a table 
and write a script to pick codes within your filter criteria.

Samo Turk wrote:
> Dear zinc-fans,
>
> I noticed that generation of user subsets doesn't work. 
> What is the easiest way to make your own subset? I downloaded compounds
> of 4 different vendors (~million compounds) from ZINC and now I'd like
> to extract those that fall in certain logP and molecular mass interval.
> I tried to write a bash script which uses Open Babel for calculating
> logP and molecular mass and then extracts relevant compounds, but it is
> painfully slow. It would need few weeks to filter all compounds. Has
> anyone written more effective script or knows of a program that can do
> this in reasonable time.
>
> Best regards,
> Samo Turk
> _______________________________________________
> Zinc-fans mailing list
> Zinc-fans at docking.org
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans
>