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= Examples from the 2015 paper =
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= 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]]
 
= Examples organized by level of difficulty =  
[[ZINC15:examples:level1]] - questions that are easy to answer using the [zinc15.docking.org zinc15.docking.org] web page.
[[ZINC15:examples:level2]] - questions that require you compose your own query in the URL. This is usually because we have not yet gotten around to writing a graphical interface for this class of questions.
[[ZINC15:examples:level3]] - these are questions that are difficult or not possible to answer using the ZINC 15 website as it currently exists, but can be answered using a bit of python. We show you how.  Using a bit of python can dramatically extend the power of the ZINC website.
[[ZINC15:examples:level4]] - these (and all higher levels) require privileged access to ZINC which is not available to the general public. However, by showing you what these questions are, and how you can solve them with access, we alert you to the possibilities of ZINC. Ask us if you require this level of access to ZINC.
[[ZINC15:examples:level5]] - higher level access. not just privileged ipynb, but also command line ZINC shell.
[[ZINC15:examples:level6]] - SQL
[[ZINC15:examples:level7]] - SQL and python
[[ZINC15:examples:level8]] - questions we've been asked that we are unable to answer as this time.
 
== 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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