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 (2)

Retrieve the default content:

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$ResourceData[\!$\* TagBox["\"\<VEHICLe\>\"", #& , BoxID -> "ResourceTag-VEHICLe-Input", AutoDelete->True]$]$

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$EntityRegister[ResourceData[\!$\* TagBox["\"\<VEHICLe\>\"", #& , BoxID -> "ResourceTag-VEHICLe-Input", AutoDelete->True]$]]$

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Analysis (3)

Find the total number of chemicals:

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$EntityRegister[ResourceData[\!$\* TagBox["\"\<VEHICLe\>\"", #& , BoxID -> "ResourceTag-VEHICLe-Input", AutoDelete->True]$]]; EntityValue["HeterocyclicChemical", "EntityCount"]$

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Get the available properties for the entity store:

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Quickly view the properties of a random entity:

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Visualization (2)

Get an element tally for the entire dataset:

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$EntityRegister[ResourceData[\!$\* TagBox["\"\<VEHICLe\>\"", #& , BoxID -> "ResourceTag-VEHICLe-Input", AutoDelete->True]$]]; tally = Tally[ Flatten[EntityValue["HeterocyclicChemical", "VertexTypes"]]]$