ZINC15:Syntax: Difference between revisions

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= Query Variables =  
= Query Variables =  
Objects from among these may be specified as part of a query_specification.
Objects from among these may be specified as part of a query_specification.
* substance  (sub_id, structure, inchikey, up_date)
* substance  (sub_id, structure, inchikey, up_date, logp, tpsa, hbd, hba)
* structure (mwt, logp, tpsa, hba, hbd, num_atoms, num_heavy_atoms, rotatable_bonds, num_hetero_atoms, num_rings, inchi)
* structure (mwt, logp, tpsa, hba, hbd, num_atoms, num_heavy_atoms, rotatable_bonds, num_hetero_atoms, num_rings, inchi)
* protomer (prot_id, sub_id_fk, desolv_apol, desolv_pol, net_charge)
* protomer (prot_id, sub_id_fk, desolv_apol, desolv_pol, net_charge)
* catalog (cat_id, name, short_name, purchasability, free, version, updated, bb, np, drug)
* catalog (cat_id, name, short_name, purchasable, free, version, updated, bb, np, drug)
* catalogitem (sub_id_fk, cat_id_fk, supplier_code, depleted)
* catalogitem (sub_id_fk, cat_id_fk, supplier_code, depleted)
* ecfp4
* ecfp4 (???)
* modeltype (
* modeltype (???
* gene  (short_name
* gene  (short_name
* annotation (swissprot, uniprot, )
* annotation (swissprot, uniprot, target, gene, affinity )
* activity (affinitynM, target, gene, organism)
* organism (name)


= Query operators =  
= Query operators =  

Revision as of 22:53, 22 October 2014

This is a description of the ZINC 15 api.

The general form of a ZINC 15 api request is

http://host:port/target/format:variable1,variable2/query_specification

Targets

There is one target per ZINC api request. In ZINC 12, all api queries were implicitly substances, thus the result of any query was a set up 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 in ZINC 15.

  • substances
  • ecfp4s
  • catalogitems
  • catalogs
  • protomers
  • genes
  • targets
  • activities
  • organisms

Query Variables

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

  • substance (sub_id, structure, inchikey, up_date, logp, tpsa, hbd, hba)
  • structure (mwt, logp, tpsa, hba, hbd, num_atoms, num_heavy_atoms, rotatable_bonds, num_hetero_atoms, num_rings, inchi)
  • protomer (prot_id, sub_id_fk, desolv_apol, desolv_pol, net_charge)
  • catalog (cat_id, name, short_name, purchasable, free, version, updated, bb, np, drug)
  • catalogitem (sub_id_fk, cat_id_fk, supplier_code, depleted)
  • ecfp4 (???)
  • modeltype (???
  • gene (short_name
  • annotation (swissprot, uniprot, target, gene, affinity )
  • activity (affinitynM, target, gene, organism)
  • organism (name)

Query operators

  • These may be used : =, > , < , >=, <=, !=, @> (contains), <@ (contained in)
  • Also: eq, gt, lt, ge, le, ne, contains, containedin, between, like, is, not, startswith, endswith, similarto

NP, Drug and BB

  • NP = 0=unknown, 1=biogenic, 2=metabolite, 3=endogenous human metabolite
  • BB; f=not bb, t=bb
  • Drug: 0 = unknown, 1=in annotated catalog, 2=bioactive,4=bioactive in vitro <= 1uM
  • Drug: 5= bioactive in cells <= 1uM, 6=in man, 8 = world drug, 10=FDA approved drug