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70 lines
2.1 KiB
Python
70 lines
2.1 KiB
Python
import CoolProp
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from chemspipy import ChemSpider
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from chemspipy_key import key # private file with the key (DO NOT COMMIT!!)
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import glob, json
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cs = ChemSpider(key)
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# Map from name to Chemspider ID
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backup_map = {
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'Propyne': 6095,
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'R236EA': 71342,
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'R245ca': 62827,
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'trans-2-Butene': 56442,
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'Oxygen': 952,
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'Fluorine': 22932,
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'Hydrogen': 762,
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'Deuterium': 22931,
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'HFE143m': 66577,
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'SulfurHexafluoride': 16425,
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'R114': 13853215
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}
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# Make sure the key works
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c = cs.get_compound(2157)
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assert(c.inchikey == 'BSYNRYMUTXBXSQ-UHFFFAOYAW')
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for fname in glob.glob('../fluids/*.json'):
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with open(fname, 'r') as fp:
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jj = json.load(fp)
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fluid = jj['INFO']['NAME']
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def doset(result):
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jj['INFO']['INCHI_STRING'] = result.inchi
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jj['INFO']['INCHI_KEY'] = result.inchikey
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jj['INFO']['CHEMSPIDER_ID'] = result.csid
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jj['INFO']['2DPNG_URL'] = result.image_url
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jj['INFO']['SMILES'] = result.smiles
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CAS = CoolProp.CoolProp.get_fluid_param_string(fluid, "CAS")
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if '.' not in CAS:
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results = cs.search(CAS)
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results.wait()
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if fluid in backup_map:
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results = cs.search(backup_map[fluid])
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results.wait()
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assert(len(results) == 1)
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doset(results[0])
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if len(results) == 1:
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doset(results[0])
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elif fluid in backup_map:
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results = cs.search(backup_map[fluid])
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results.wait()
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assert(len(results) == 1)
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doset(results[0])
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else:
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print('%s %s !!failure!! %s' % (fluid, CAS, len(results)))
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for result in results:
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spectra = cs.get_compound_spectra(result.csid)
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if spectra and '##CAS REGISTRY NO=' + CAS in spectra[0].data:
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doset(result)
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print('GOT IT!!')
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break
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print(result.common_name, result.inchikey, result.stdinchi, cs.get_extended_compound_info(result.csid))
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print('')
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with open(fname, 'w') as fp:
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json.dump(jj, fp, indent=2, sort_keys=True)
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del jj, fp
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