WOLFRAM NOTEBOOK

Basic Examples

Retrieve the resource:
ResourceObject["VEHICLe"]
ResourceObject
Name: VEHICLe
»
Type: DataResource
Description: Heteroaromatic Rings of the Future
Retrieve the default content:
ResourceData["VEHICLe"]
EntityStore
Type: HeterocyclicChemical
Entities: {S1,S10,S100,,S9997,S9998,S9999} (24867)
Properties: {RegID,SMILES,TrainingDatasetHits,,CHColorStructureDiagram,BlackStructureDiagram,CHBlackStructureDiagram} (16)
Register the EntityStore:
In[]:=
EntityRegister[ResourceData["VEHICLe"]]
Out[]=
{HeterocyclicChemical}

Analysis

Find the total number of chemicals:
In[]:=
EntityValue["HeterocyclicChemical","EntityCount"]
Out[]=
24867
Get the available properties for the entity store:
In[]:=
EntityProperties["HeterocyclicChemical"]
Out[]=
beilstein hits june-08
,
black structure diagram
,
black carbon-hydrogen structure diagram
,
carbon-hydrogen structure diagram
,
structure diagram
,
edge rules
,
edge types
,
molar mass
,
molecular formula
,
p(good)
,
regid
,
SMILES identifier
,
tautomer cluster
,
training dataset hits
,
vertex coordinates
,
vertex types
Quickly view the properties of a random entity:
In[]:=
RandomEntity["HeterocyclicChemical"]["Dataset"]
Out[]=
Beilstein Hits June08
0
Black Structure Diagram
CHBlack Structure Diagram
CHColor Structure Diagram
Color Structure Diagram
Edge Rules
{
13
}
Edge Types
{
13
}
Molar Mass
204.183
Molecular Formula String
C5O5S2
PGood
0.0
Reg ID
S23944
SMILES
O=C1OC(=O)C2=C(SC(=O)O2)S1
Tautomer Cluster
Training Dataset Hits
0
Vertex Coordinates
{
12
}
Vertex Types
{
12
}

Visualization

Get an element tally for the entire dataset:
In[]:=
tally=Tally[Flatten[EntityValue["HeterocyclicChemical","VertexTypes"]]]
Out[]=
{{C,120996},{N,80950},{H,60812},{O,64950},{S,16961}}
View this in a pie chart:
In[]:=
PieChart[tally[[All,2]],ChartLabelstally[[All,1]],LabelStyleDirective[Bold,Large]]
Out[]=
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