readJSONmetadata.md

Example to read CKineticsDB JSON metadata file and make selections

import json
import pandas as pd

metadata_file = '../CKineticsDB_metadata.json'

Open metadata file

Contains the top-level criteria of publication, species, and reactions. Selections should be made in only one criterion for one run.

with open(metdata_file) as f:
    contents = json.loads(f.read())
contents.keys()

dict_keys(['publications', 'species', 'reactions'])

One of the ways to make selections is by using the pandas package

This is not a required method but is used here for explanation purposes.

df = pd.read_json(contents['publications']).T
df = df[df['project'].isin(["Rh-ReOx - Ethylene Hydroformylation"])]

Maintain the structure of the original JSON file in the selection criteria

selected = df.to_json(orient = 'index')

Write the selected contents to a new JSON file

The file to be read by CKineticsDB for download must have the name 'CKineticsDB_metadata.json'. To ensure this:

1. Delete or rename the old CKineticsDB_metadata.json file.
2. Write the selected contents to the file named CKineticsDB_metadata.json.

with open('../CKineticsDB_metadata.json', 'w+') as f:
    f.write(json.dumps(selected))

Place the file in the destination directory, check the download instructions in the download.json file, and run the download command