ZINC api

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NB This refers to ZINC version 12.

Most features of ZINC can be accessed under program control. Currently, documentation is spread across several pages in various states of readiness. Please contact the developers if you don't see what you need. We intend to write this up more formally. There is also information in the 2012 ZINC paper, Irwin, Sterling, Mysinger, Bolstad and Coleman, J. Chem. Inf. Model. 2012 pubs.acs.org/doi/abs/10.1021/ci3001277.


ZINC api (r/w)

models defines tables, what columns they have, relationships

managers defines higher-level common queries

The ZINC api is composed of many managers (one for substances, one for catalogs, one for targets, etc)

You can do things like this with a manager:

in_stock = zinc.catalogs.query(Catalog.purchasbility==1)


ZINC access at the psql/SQL level (r/w) NB please be careful!

ZINC access via http (ro, safe)

How else do we want to support accessing ZINC?