ZINC15:examples: Difference between revisions

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= Examples from the paper =
{{TOCright}}
{{TOCright}}
= Introduction =
Here are examples of what you can do with ZINC15, organized by [[ZINC15:Levels]].


== From the abstract ==
= Public Access =
[[ZINC15:examples:abstract]]
* [[ZINC15:examples:public]]
 
* [[ZINC15:videos]]  
== From the introduction ==
* [[ZINC15:examples:screening]]  
[[ZINC15:examples:introduction]]
 
== From the Results ==
 
[[ZINC15:examples:results-tables]]
 
[[ZINC15:examples:results-figures]]
 
[[ZINC15-examples:results-text]]
 
 
 
== ZINC15 Actions ==
[[ZINC15:Actions]]
 
== orphan ==
 
 
zinc15.docking.org/substances.txt:smiles,zinc_id,tanimoto_similarity?
catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
 
= Other examples of ZINC15 not in the 2015 paper =
 
== "One-liners" ==
These are questions that can be solved in one line, in the URL of a browser, or using wget/curl in an unprivileged shell.
 
== "Two-liners" ==
These are questions that can be solved in unix in one (or two lines) usually using wget/curl, but can't be solved (exactly) in a URL.
 
== iPython Notesbooks ==
These are questions with answers that take a few lines, either in unix or ipynb. We present both, when possible.
 
== YouTube videos ==


=-  iPython Notebooks ==  
query ZINC using api
time wget --user gpcr --password xtal -O - "http://zinc15.docking.org/substances.txt:smiles,zinc_id,purchasability?
  purchasability:gt=10&mwt:le=350&mwt:gt=50&logp:le=3.5&structure.num_rotatable_bonds:le=7&structure:contains=[C;D1]%3D[CD3]C(%3DO)OC&count=all" | tee 18.txt | cat -n


= Website Usage =
[[ZINC15:Main entry points]]


= Private access =
These require ssh access or a private copy of ZINC
* [[ZINC15:examples:private]]


Back to [[Webapi]]
[[Category:Tutorials]]
[[Category:ZINC15]]
[[Category:ZINC15]]
[[Category:Idioms]]

Latest revision as of 17:34, 17 August 2017

Introduction

Here are examples of what you can do with ZINC15, organized by ZINC15:Levels.

Public Access

query ZINC using api 

time wget --user gpcr --password xtal -O - "http://zinc15.docking.org/substances.txt:smiles,zinc_id,purchasability?
purchasability:gt=10&mwt:le=350&mwt:gt=50&logp:le=3.5&structure.num_rotatable_bonds:le=7&structure:contains=[C;D1]%3D[CD3]C(%3DO)OC&count=all" | tee 18.txt | cat -n


Private access

These require ssh access or a private copy of ZINC

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