ZINC:Command language: Difference between revisions
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This is version 1 of the command language (July 1, 2011). We anticipate a version 2 (fall 2011), which will have a slightly different syntax. Just FYI. | This is version 1 of the command language (July 1, 2011). We anticipate a version 2 (fall 2011), which will have a slightly different syntax. Just FYI. | ||
= Queries = | = Queries = | ||
== Structure == | == Structure == | ||
structure[similarity]=n where 0<=n<=1 | |||
structure[smiles]=smiles | |||
structure[smiles]=name | |||
Example: | |||
http://zinc12.docking.org/search/results.php?structure[smiles]=cetirizine&structure[similarity]=1.0 | |||
== Vendor == | == Vendor == | ||
catalog[purchasability][]=n where 0=not for sale, 1=0-2 week delivery, 2=6-10 week delivery, 4=expensive | |||
== ZINC ID == | == ZINC ID == | ||
== Annotation == | == Annotation == | ||
annotation[swiss_prot]=Q9R297 | |||
annotation[uniprot]=HRH1_HUMAN | |||
== Prediction == | == Prediction == | ||
prediction[swiss_prot]=Q9R297 | |||
prediction[uniprot]=HRH1_HUMAN | |||
= 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 | ||
[[Category:ZINC]] | [[Category:ZINC]] | ||
Revision as of 23:30, 30 June 2011
You can control ZINC-12 remotely by hand writing URLs. This document is a guide to how to use them.
This is version 1 of the command language (July 1, 2011). We anticipate a version 2 (fall 2011), which will have a slightly different syntax. Just FYI.
Queries
Structure
structure[similarity]=n where 0<=n<=1 structure[smiles]=smiles structure[smiles]=name
Example:
http://zinc12.docking.org/search/results.php?structure[smiles]=cetirizine&structure[similarity]=1.0
Vendor
catalog[purchasability][]=n where 0=not for sale, 1=0-2 week delivery, 2=6-10 week delivery, 4=expensive
ZINC ID
Annotation
annotation[swiss_prot]=Q9R297 annotation[uniprot]=HRH1_HUMAN
Prediction
prediction[swiss_prot]=Q9R297 prediction[uniprot]=HRH1_HUMAN
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