Pitt Quantum Repository

Database of molecular quantum calculations

The Pitt Quantum Repository is a database and website of molecular quantum calculations, including visualization

Examples

Basic Examples

Retrieve the resource:

In[1]:=
ResourceObject["Pitt Quantum Repository"]
Out[1]=

Retrieve the default content:

In[2]:=
ResourceData["Pitt Quantum Repository"]
Out[2]=

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

In[3]:=
PrependTo[$EntityStores, ResourceData["Pitt Quantum Repository"]]
Out[3]=

Analysis

Find the total number of entities:

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

View random entities:

In[5]:=
RandomEntity["PQRChemical", 5]
Out[5]=

Get the available properties for the entity store:

In[6]:=
EntityProperties["PQRChemical"]
Out[6]=

Retrieve specific property values:

In[7]:=
EntityValue[
 Entity["PQRChemical", 
  "KELNNWMENBUHNS-NSHDSACASA-N"], {EntityProperty["PQRChemical", 
   "SurfaceArea"], EntityProperty["PQRChemical", "Volume"]}]
Out[7]=

View all properties from an Entity in a Dataset:

In[8]:=
EntityValue[
 Entity["PQRChemical", "ATLMFJTZZPOKLC-UHFFFAOYSA-N"], "Dataset"]
Out[8]=

Visualization

In[9]:=
ListPlot[
 EntityValue[
  "PQRChemical", {EntityProperty["PQRChemical", "Volume"], 
   EntityProperty["PQRChemical", "SurfaceArea"]}],
 Frame -> True]
Out[9]=

Use the Wolfram Language Graph functionality to find the number of distinct rings with fewer than 8 atoms in each molecule, then display this in a histogram:

In[10]:=
structureGraph = Graph[UndirectedEdge @@@ #["EdgeRules"]] &;
nRings = Length@FindCycle[
     structureGraph@#,
     8, All
     ] &;
ringsData = # -> nRings[#] & /@ EntityList["PQRChemical"] // 
   Apply[Association];
Histogram[ringsData]
Out[10]=

View the 3D structure for the entities with the largest number of rings:

In[11]:=
EntityValue[Keys@Sort[ringsData][[-5 ;;]], "StickMoleculePlot"]
Out[11]=

Wolfram Research, "Pitt Quantum Repository" from the Wolfram Data Repository. (2017) https://doi.org/10.24097/wolfram.83637.data

License Information

Open Database License

Source Metadata