Wolfram Data Repository

Immediate Computable Access to Curated Contributed Data

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 default content:

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

Register the EntityStore:

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

Analysis

Find the total number of entities:

In[3]:=
EntityValue["PQRChemical", "EntityCount"]
Out[3]=

View random entities:

In[4]:=
RandomEntity["PQRChemical", 5]
Out[4]=

Get the available properties for the entity store:

In[5]:=
EntityProperties["PQRChemical"]
Out[5]=

Retrieve specific property values:

In[6]:=
EntityValue[ Entity["PQRChemical", "KELNNWMENBUHNS-NSHDSACASA-N"], {EntityProperty["PQRChemical", "SurfaceArea"], EntityProperty["PQRChemical", "Volume"]}]

View all properties from an Entity in a Dataset:

In[7]:=
EntityValue[ Entity["PQRChemical", "ATLMFJTZZPOKLC-UHFFFAOYSA-N"], "Dataset"]
Out[7]=

Visualization

In[8]:=
ListPlot[ EntityValue[ "PQRChemical", {EntityProperty["PQRChemical", "Volume"], EntityProperty["PQRChemical", "SurfaceArea"]}], Frame -> True]
Out[8]=

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[9]:=
structureGraph = Graph[UndirectedEdge @@@ #["EdgeRules"]] &; nRings = Length@FindCycle[ structureGraph@#, 8, All ] &; ringsData = # -> nRings[#] & /@ EntityList["PQRChemical"] // Apply[Association]; Histogram[ringsData]
Out[9]=

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

In[10]:=
EntityValue[Keys@Sort[ringsData][[-5 ;;]], "StickMoleculePlot"]
Out[10]=

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

License Information

Open Database License

Data Resource History

  • Date Created:

Source Metadata

  • Title: Pitt Quantum Repository
  • Creator: University of Pittsburgh Department of Chemistry
  • Contributor: Geoffrey Hutchison and Daniel Lambrecht
  • Date: 1 December 2016
  • Description: The Pitt Quantum Repository is a database and website of molecular quantum calculations, including visualization
  • Source: Pitt Quantum Repository

Publisher Information

  • Publisher of Record: Wolfram Research