Quick Search Bar: Difference between revisions

From DISI
Jump to navigation Jump to search
mNo edit summary
 
m (asdf)
 
(14 intermediate revisions by 2 users not shown)
Line 1: Line 1:
= Quick Search Bar =
The Quick Search Bar may be used to enter free-form text to query ZINC.
The goal is to offer fast google-like simplicity.
The input is interpreted as follows.  Wildcards are supported


We interpret the text in the quick search bar in the following order. Wildcards are supported
= Number(s) =
If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:


1) If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:
e.g. (All are supported)
      zinc:32768
      32768
      32768 55535 7


e.g. zinc:32768 and 32768 and 32768+55535+7  and  3933993*  ; are all supported
{{TOCright}}


2) If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:
= Number-Number-Number =
If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:


  e.g. cas:5-6-10 and 6-54-2 and 3-5-6+3-4-2     ; are all supported
  e.g. (All are supported)
      cas:5-6-10
      6-54-2
      3-5-6 3-4-2


3) If it is a valid SMILES, interpret as "90% similar to".  To force this behavior, prefix with smiles:
= SMILES and SMARTS =
3a) Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.
If it is a valid SMILES, interpret as "90% similar to".  To force this behavior, prefix with smiles:


e.g. smiles:O=C1CCN1 substructure    and    smiles:O=C1CCN1 77%    and  C1CCNCC1 exact    ; are all supported
Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.


4) Attempt to interpret as name of molecule.  To force this behavior, prefix with name: or drug:
e.g. (All are supported)
      smiles:O=C1CCN1 substructure
      smiles:O=C1CCN1 77% 
      C1CCNCC1 exact


e.gdrug:cetirizine    and    drug:*pram  and    ibuprofen    ; are all supported
= Name =
Attempt to interpret as name of moleculeTo force this behavior, prefix with name: or drug:


5) Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported.  To force this behavior, prefix with target:
e.g. (All are supported)
      drug:cetirizine
      drug:*pram
      ibuprofen


e.g. target:5ht1a*      and      hdac*        and  DRD2_HUMAN    and Q2LFS1    ; are all supported
= Target =
Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported.   To force this behavior, prefix with target:


6) Attempt to interpret as catalog name.  To force this behavior, prefix with catalog:
e.g. (All are supported)
      target:5ht1a*     
      target:hdac*
      target:DRD2_HUMAN
      DRD2_HUMAN
      target:Q2LFS1


  e.g. ChemBridge    and catalog:Enamine  ;  are all supported
= Catalog =
Attempt to interpret as catalog name. To force this behavior, prefix with catalog:


6a) Attempt to interpret as vendor code, optionally prefixed with vendor name. Thus
e.g. (All are supported)
      ChemBridge
      catalog:Enamine
      catalog:asin


  e.g. ChemBridge T12345     and Enamine 194394*   and    vendor 12345 ; are all supported. In the last case, any compound called 12345 by any vendor.
Attempt to interpret as a catalog code, optionally prefixed with catalog name. Thus
 
  e.g. (All are supported)
      ChemBridge T12345
      vendor:ChemBridge T12345
      Enamine 194394*
      vendor:12345 (any compound called 12345 by any vendor)
 
 
[[Category:ZINC15]]
[[Category:Documentation]]

Latest revision as of 18:00, 2 May 2024

The Quick Search Bar may be used to enter free-form text to query ZINC. The goal is to offer fast google-like simplicity. The input is interpreted as follows. Wildcards are supported

Number(s)

If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:

e.g. (All are supported)
     zinc:32768
     32768
     32768 55535 7

Number-Number-Number

If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:

e.g. (All are supported)
      cas:5-6-10
      6-54-2
      3-5-6 3-4-2

SMILES and SMARTS

If it is a valid SMILES, interpret as "90% similar to". To force this behavior, prefix with smiles:

Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.

e.g. (All are supported)
     smiles:O=C1CCN1 substructure
     smiles:O=C1CCN1 77%  
     C1CCNCC1 exact

Name

Attempt to interpret as name of molecule. To force this behavior, prefix with name: or drug:

e.g.  (All are supported)
      drug:cetirizine
      drug:*pram
      ibuprofen

Target

Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported. To force this behavior, prefix with target:

e.g. (All are supported)
     target:5ht1a*       
     target:hdac*
     target:DRD2_HUMAN
     DRD2_HUMAN
     target:Q2LFS1

Catalog

Attempt to interpret as catalog name. To force this behavior, prefix with catalog:

e.g. (All are supported)
     ChemBridge
     catalog:Enamine
     catalog:asin

Attempt to interpret as a catalog code, optionally prefixed with catalog name. Thus

e.g. (All are supported)
     ChemBridge T12345
     vendor:ChemBridge T12345
     Enamine 194394*
     vendor:12345 (any compound called 12345 by any vendor)