

In [7]:

    
from thermo import *
import os

def parse_formula_CAS(line):
    values = line.rstrip('\n').split('\t')
    (pubchemid, CAS, formula, MW, smiles, InChI, InChI_key, iupac_name, common_name) = values[0:9]
    others = values[9:]
    return formula, CAS

def to_move(line):
    formula, CAS = parse_formula_CAS(line)
    if 'H' in formula and 'C' in formula:
        return False, CAS
    return True, CAS

organic_dir = '/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/'
inorganic_dir = '/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-inorganic/'

f = open(organic_dir+'db_20171008.tsv')
for line in f:
    inorganic, CAS = to_move(line)
    if inorganic:
        mol = os.path.join(organic_dir, 'mol', CAS + '.mol')
        pdf = os.path.join(organic_dir, 'pdf', CAS + '.pdf')
        try:
            os.rename(mol, os.path.join(inorganic_dir, 'mol', CAS + '.mol'))
        except:
            pass
        try:
            os.rename(pdf, os.path.join(inorganic_dir, 'pdf', CAS + '.pdf'))
        except:
            pass









    



/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/10043-01-3.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/12136-45-7.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/1313-82-2.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/1314-80-3.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7632-04-4.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7722-88-5.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7758-29-4.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7784-30-7.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7790-31-0.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/13598-36-2.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7783-07-5.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/360-89-4.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/1309-37-1.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/6303-21-5.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7803-62-5.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7784-42-1.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7782-65-2.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/14808-60-7.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7632-51-1.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7803-51-2.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/10102-44-0.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/1309-42-8.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/1317-43-7.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7783-58-6.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7789-75-5.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7550-45-0.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/12135-76-1.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/10043-52-4.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/10377-58-9.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/7705-07-9.mol
/home/caleb/Documents/University/CHE3123/chemical-metadata/scifinder-organic/mol/21645-51-2.mol