ZINC15:Syntax

The general form of a ZINC 15 api request is

http[s]://host:port/reference-table/format:column1,column2,...columnN/query-specification

We take up each element in turn.

- We support both http and https protocols. - host name on request - port number on request

reference-table

There is one reference table per ZINC api request. Each row in the output corresponds to one row in the reference-table. Reference tables are always plurals, indicating that the result is always a selection from among the rows in the reference-table. The supported reference-tables are:

table name	Description	Notes/Links
substances	substance table	notes about substance table
ecfp4s	lala	lala
catalogitems	lala	asdf
catalogs	asdfasdf	sdfsdfdaf
protomers	qwer34	seradsf
genes	sdfasfd	sadfasdf
targets	asdfasdf	asdfasdf sa
activities	sadfasfsd	asdfasfd
organisms	asdf asdf	asdfasfd sadf

Historical note: In ZINC 12, the reference-table was always substances, and thus the result of any query was always a set of molecules. A few reports such as vendor and target listings were available via the webpages, but were not supported by the API. This is a substantial change that appeared first in ZINC 15.

Format

We support the following formats

format	Description	options/links
json	substance table	notes about substance table
txt	lala	lala
csv	lala	asdf
xls	asdfasdf	sdfsdfdaf
tsv	qwer34	seradsf
xml	sdfasfd	sadfasdf

Columns

The result contains the specified columns in the output. If the column is in the reference-table, it is specified without a table specfification, otherwise, the column specification must be of the form table.item.

The following items are supported in each of the tables.

table name	Description	Notes/Links
substances	substance table	notes about substance table
ecfp4s	lala	lala
catalogitems	lala	asdf
catalogs	asdfasdf	sdfsdfdaf
protomers	qwer34	seradsf
genes	sdfasfd	sadfasdf
targets	asdfasdf	asdfasdf sa
activities	sadfasfsd	asdfasfd
organisms	asdf asdf	asdfasfd sadf

Objects from among these may be specified as part of a query_specification.

table name	Description	Notes/Links
substances	sub_id, structure, inchikey, up_date, logp, tpsa, hbd, hba	notes about substance table
structure	mwt, logp, tpsa, hba, hbd, num_atoms, num_heavy_atoms, rotatable_bonds, num_hetero_atoms, num_rings, inchi	lala
protomers	prot_id, sub_id_fk, desolv_apol, desolv_pol, net_charge	asdf
catalogs	cat_id, name, short_name, purchasable, free, version, updated, bb, np, drug	sdfsdfdaf
catalogitems	sub_id_fk, cat_id_fk, supplier_code, depleted	seradsf
genes	short_name	sadfasdf
targets	swissprot, uniprot, target, gene, affinity	asdfasdf sa
activities	affinitynM, target, gene, organism	asdfasfd
organisms	asdf asdf	asdfasfd sadf

Query operators

operator	Description	synonyms
@>	lala	contains
<@	lala	contained in
=	equals	eq
<	less than	lt
>	greater than	gt
<=	less than or equal	le
>=	greater than or equal	ge
between	sadfasfsd	asdfasfd
like, is, not , startswith, endswith, similar to	asdf asdf	asdfasfd sadf

NP, Drug and BB

quality	values	Notes/Links
NP	0=unknown, 1=biogenic, 2=metabolite, 3=endogenous human metabolite	lala
Drug	0=unknown, 1=annotated catalog, 2=bioactive, 4=bioactive in vitro < 1uM, 5=bioactive in cells <1uM, 6=in man, 8=world drug, 10=fda approved	lala
BB	f=not bb, t=bb	asdf

examples

http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,tanimoto_similarity/catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all