mirror of
https://github.com/CoolProp/CoolProp.git
synced 2026-01-15 00:48:18 -05:00
35 lines
1.0 KiB
Python
35 lines
1.0 KiB
Python
import urllib, sys,CoolProp, json
|
|
|
|
sys.path.append('C:\RDKit_2014_09_2')
|
|
from rdkit import Chem
|
|
|
|
from collections import Counter
|
|
|
|
for fluid in CoolProp.__fluids__:
|
|
CAS = CoolProp.CoolProp.get_fluid_param_string(fluid, "CAS")
|
|
print fluid, CAS,
|
|
if '.ppf' in CAS or '.PPF' in CAS or 'o' in CAS or 'p' in CAS:
|
|
print ''
|
|
continue
|
|
|
|
txt = urllib.urlretrieve('http://cactus.nci.nih.gov/chemical/structure/'+CAS+'/file?format=mol')
|
|
|
|
with open(txt[0],'r') as fp:
|
|
contents = fp.read()
|
|
|
|
if '<h1>Page not found (404)</h1>' in contents:
|
|
print 'MISSING FLUID'
|
|
continue
|
|
|
|
mol = Chem.MolFromMolBlock(contents)
|
|
mol = Chem.AddHs(mol)
|
|
|
|
c = dict(Counter(atom.GetSymbol() for atom in mol.GetAtoms()))
|
|
formula = ''.join([k + '_{' + str(c[k]) + '}' for k in sorted(c.keys())])
|
|
|
|
fname = '../fluids/'+fluid+'.json'
|
|
with open(fname, 'r') as fp:
|
|
jj = json.load(fp)
|
|
jj['FORMULA'] = formula
|
|
with open(fname, 'w') as fp:
|
|
fp.write(json.dumps(jj)) |