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

Basic Examples

Retrieve the resource:

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

Retrieve the default content:

In[2]:=
ResourceData["VEHICLe"]
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Register the EntityStore:

In[3]:=
EntityRegister[ResourceData["VEHICLe"]]
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Analysis

Find the total number of chemicals:

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

Get an element tally for the entire dataset:

In[7]:=
tally = Tally[ Flatten[EntityValue["HeterocyclicChemical", "VertexTypes"]]]
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View this in a pie chart:

In[8]:=
PieChart[tally[[All, 2]], ChartLabels -> tally[[All, 1]], LabelStyle -> Directive[Bold, Large]]
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Wolfram Research, "VEHICLe" from the Wolfram Data Repository (2017)   https://doi.org/10.24097/wolfram.50131.data

Data Resource History

  • Date Created:

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