Comments (1)
yoelcortes
commented on May 20, 2024
It's not elegant, but here is one way to do it:
from thermosteam import Chemical # Load thermosteam first to implement pubchem_db.search method
from chemicals.identifiers import pubchem_db # Chemical metadata manager
try: pubchem_db.search('badname') # Autoloads all metadata files
except: pass
all_chemicals = [Chemical(i.CASs) for i in pubchem_db.CAS_index.values()]
# Note that len(all_chemicals) == 74191, so your ram is going to suffer with list comprehension
# You might want to use a generator insteadOnly about 20,000 chemicals have any information other than the chemical metadata (names and molecular weight).
Although most T and P domains are by the book, some are a little arbitrary... suggestions are welcome :)
Hope this helps!
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