Quick Search Bar: Difference between revisions
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Revision as of 20:32, 8 October 2012
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)