ZINC:Command language: Difference between revisions
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You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them. | You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them. | ||
URLs are generally of the form: http://zinc.docking.org/results?category.field=argument&category2.field2=argument2 | |||
Multiple queries and format instructions may be supplied in a single transaction. | |||
= | = Quick Search Bar = | ||
You can access all the functionality of the [[Quick Search Bar]] using the /find/ command. | |||
e.g. http://zinc.docking.org/find/12346+3432+3343 ; search for 3 ZINC IDs | |||
e.g. http://zinc.docking.org/find/drug:ibuprofen ; interpreted as in the interactive Quick Search Bar | |||
== Annotation | |||
= Structure = | |||
The SMILES and SMARTS must be URL encoded. | |||
structure.similarity=n where 0<=n<=1 | |||
structure.smiles.=<SMILES> | |||
structure.substructure=<SMARTS> | |||
e.g. http://zinc.docking.org/results.?structure.smiles=C1CCCCC1&structure.similarity=1.0 ; search for exactly cyclohexane | |||
= Catalog = | |||
catalog.purchasability={not-for-sale, in-stock, on-demand, boutique, agent, collabocules> | |||
catalog.name=<name> | |||
e.g. http://zinc.docking.org/results?catalog.purchasablity=in-stock | |||
e.g. http://zinc.docking.org/results?catalog.name=ChemBridge | |||
e.g. catalog class | |||
cat_id:= xx,x,x,x,x | |||
= ZINC ID = | |||
zinc.id = | |||
e.g.http://zinc.docking.org/results?zinc.id=29323 | |||
= Annotation = | |||
annotation[swiss_prot]=Q9R297 | annotation[swiss_prot]=Q9R297 | ||
annotation[uniprot]=HRH1_HUMAN | annotation[uniprot]=HRH1_HUMAN | ||
== Prediction | e.g.http://zinc.docking.org/results?zinc.id=29323 | ||
= Prediction = | |||
prediction[swiss_prot]=Q9R297 | prediction[swiss_prot]=Q9R297 | ||
prediction[uniprot]=HRH1_HUMAN | prediction[uniprot]=HRH1_HUMAN | ||
e.g.http://zinc.docking.org/results?prediction.swissprot=Q112345 | |||
= Blaster = | |||
blaster.prediction = | |||
e.g.http://zinc.docking.org/results?blaster.prediction=123423 | |||
= Reports, Formats, Filters = | = Reports, Formats, Filters = | ||
| Line 27: | Line 59: | ||
page[format]=X where X = sdf, mol2, smi, Flexibase | page[format]=X where X = sdf, mol2, smi, Flexibase | ||
page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo | page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo | ||
purchasability | |||
e.g. http://zinc.docking.org/results?zinc.id=29323 | |||
[[Category:ZINC]] | [[Category:ZINC]] | ||
Revision as of 00:29, 23 February 2012
You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them.
URLs are generally of the form: http://zinc.docking.org/results?category.field=argument&category2.field2=argument2
Multiple queries and format instructions may be supplied in a single transaction.
Quick Search Bar
You can access all the functionality of the Quick Search Bar using the /find/ command.
e.g. http://zinc.docking.org/find/12346+3432+3343 ; search for 3 ZINC IDs e.g. http://zinc.docking.org/find/drug:ibuprofen ; interpreted as in the interactive Quick Search Bar
Structure
The SMILES and SMARTS must be URL encoded.
structure.similarity=n where 0<=n<=1 structure.smiles.=<SMILES> structure.substructure=<SMARTS>
e.g. http://zinc.docking.org/results.?structure.smiles=C1CCCCC1&structure.similarity=1.0 ; search for exactly cyclohexane
Catalog
catalog.purchasability={not-for-sale, in-stock, on-demand, boutique, agent, collabocules>
catalog.name=<name>
e.g. http://zinc.docking.org/results?catalog.purchasablity=in-stock e.g. http://zinc.docking.org/results?catalog.name=ChemBridge e.g. catalog class cat_id:= xx,x,x,x,x
ZINC ID
zinc.id =
e.g.http://zinc.docking.org/results?zinc.id=29323
Annotation
annotation[swiss_prot]=Q9R297 annotation[uniprot]=HRH1_HUMAN
e.g.http://zinc.docking.org/results?zinc.id=29323
Prediction
prediction[swiss_prot]=Q9R297 prediction[uniprot]=HRH1_HUMAN
e.g.http://zinc.docking.org/results?prediction.swissprot=Q112345
Blaster
blaster.prediction =
e.g.http://zinc.docking.org/results?blaster.prediction=123423
Reports, Formats, Filters
page[format]=X where X = sdf, mol2, smi, Flexibase page[filter]=X where X= usual, single, metal, all, ref, mid, hi, lo purchasability
e.g. http://zinc.docking.org/results?zinc.id=29323