Usage

Chemical registry

graphmix provides a chemical registry that can be used to store and retrieve chemicals. A SQLite database is used. Whenever a chemical is not found in the database, it is fetched from PubChem and stored in the database.

import graphmix
chem_reg = graphmix.ChemicalRegistry()
etoh = chem_reg.Chemical("Ethanol")
print(etoh)

# Output:

import graphmix
graphmix.compute(...)