Wolfram Data Repository
Immediate Computable Access to Curated Contributed Data
Database of molecular quantum calculations
The Pitt Quantum Repository is a database and website of molecular quantum calculations, including visualization
Retrieve the default content:
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Register the EntityStore:
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Find the total number of entities:
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View random entities:
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Get the available properties for the entity store:
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Retrieve specific property values:
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View all properties from an Entity in a Dataset:
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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:
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View the 3D structure for the entities with the largest number of rings:
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Wolfram Research, "Pitt Quantum Repository" from the Wolfram Data Repository (2017) https://doi.org/10.24097/wolfram.83637.data