ZINC15:examples: Difference between revisions

From DISI
Jump to navigation Jump to search
(asdf)
m (asdf)
 
(72 intermediate revisions by the same user not shown)
Line 1: Line 1:
{{TOCright}}
= Introduction =
Here are examples of what you can do with ZINC15, organized by [[ZINC15:Levels]].


= Public Access =
* [[ZINC15:examples:public]]
* [[ZINC15:videos]]
* [[ZINC15:examples:screening]]


  zinc15.docking.org/substances.txt:smiles,zinc_id,tanimoto_similarity?  
query ZINC using api
  catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
  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




we list as many as we can here, from the paper, with variants.
= Private access =
These require ssh access or a private copy of ZINC
* [[ZINC15:examples:private]]


 
[[Category:Tutorials]]
Browse all compounds in ZINC
http://zinc15.docking.org/substances
Variant 1: all in-stock compounds, as SMILES
http://zinc15.docking.org/substances.smi/in-stock
Variant 2: all biogenic building blocks sold by Sigma Aldrich, as an Excel spreadsheet
http://zinc15.docking.org/substances.xlsx?catalog.name=sialbb&catalog.np=1
 
Browse all vendors in ZINC.
http://zinc15.docking.org/catalogs
Variant 1:
http://zinc15.docking.org/catalogs
Variant 2:
http://zinc15.docking.org/catalogs
 
Browse all genes in ZINC.
http://zinc15.docking.org/catalogs
Variant 1: eukaryotic genes
http://zinc15.docking.org/catalogs?organism.name=Eukaryotic
Variant 2: genes for eukaryotic transporters
http://zinc15.docking.org/catalogs?major_class.name='transporter'&organism.type=E
 
Wait, what are the available major classes?
  http://zinc15.docking.org/majorclasses
And the available organism types?
http://zinc15.docking.org/organisms
 
More...
 
 
 
Back to [[Webapi]]
[[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

Retrieved from "http://wiki.docking.org/index.php?title=ZINC15:examples&oldid=10255"