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import qcfractal.interface as ptl


    

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client = ptl.FractalClient()


    

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# Shows all of the collections
client.list_collections()


    

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# Pick a collection type and a collection name
collection_type = 'OptimizationDataset'
collection_name = 'JGI Metabolite Set 1'


    

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# Get the dataset
ds = client.get_collection(collection_type, collection_name)
print(ds)


    

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# Get all of the records in the dataset
records = ds.status()
print(records)


    

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# Get the number of records
num_records = ds.status().shape[0]
print(num_records)


    

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# Look at the specifications
ds.list_specifications()


    

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# Pick one
specification = 'default'


    

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# Pick a record to look at
index = 0
name = records.iloc[index].name
print(name)


    

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# Get the record
record = ds.get_record(name, specification)
print(record)


    

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# Visualize the final molecule (result of optimization)
mol = record.get_final_molecule()
mol


    

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# Look at the json
mol.json()