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VEHICLe

Heteroaromatic Rings of the Future

The VEHICLe database, short for Virtual Exploratory heterocyclic library, contains all possible aromatic molecules meeting the following constraints: 1) neutral, 2) composed only of carbon, nitrogen, oxygen, sulfur, and hydrogen, 3) all atoms in rings except hydrogen and carbonyl oxygens 4) either 1 or 2 aromatic rings. The majority of these compounds have not yet been synthesized in the laboratory.

Examples

Basic Examples

Retrieve the resource:

In[1]:=
ResourceObject["VEHICLe"]
Out[1]=

Retrieve the default content:

In[2]:=
ResourceData["VEHICLe"]
Out[2]=

Add the entity store to the global list of entity stores:

In[3]:=
PrependTo[$EntityStores, ResourceData["VEHICLe"]]
Out[3]=

Analysis

Find the total number of chemicals:

In[4]:=
EntityValue["HeterocyclicChemical", "EntityCount"]
Out[4]=

Get the available properties for the entity store:

In[5]:=
EntityProperties["HeterocyclicChemical"]
Out[5]=

Quickly view the properties of a random entity:

In[6]:=
RandomEntity["HeterocyclicChemical"]["Dataset"]
Out[6]=

Visualization

Get an element tally for the entire dataset:

In[7]:=
tally = Tally[ Flatten[ EntityValue[ "HeterocyclicChemical", "VertexTypes" ] ] ]
Out[7]=

View this in a pie chart:

In[8]:=
PieChart[tally[[All, 2]], ChartLabels -> tally[[All, 1]], LabelStyle -> Directive[Bold, Large]]
Out[8]=

Wolfram Research, "VEHICLe" from the Wolfram Data Repository (2017) https://doi.org/10.24097/wolfram.50131.data

Data Resource History

  • Date Created: 15 May 2017

Source Metadata

  • Title: VEHICLe
  • Creator: William R. Pitt, David M. Parry, Benjamin G. Perry, and Colin R. Groom
  • Contributor: William R. Pitt, David M. Parry, Benjamin G. Perry, and Colin R.
  • Publisher: American Chemical Society
  • Date: 6 April 2009
  • Description: virtual exploratory heterocyclic library
  • Language: English
  • Source: Dataset

Publisher Information

  • Publisher of Record: Wolfram Research