Wolfram Data Repository

Immediate Computable Access to Curated Contributed Data

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.

(1 entity types, 24867 entities, 16 properties)

Examples

Open in Wolfram Cloud

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"]
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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

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: Monday 6 April 2009
  • Description: virtual exploratory heterocyclic library
  • Language: English
  • Source: Dataset