def main(): SmilesString1 = sys.argv[1] SmilesString2 = sys.argv[2] print SmilesString1, SmilesString2 mw1 = float(tca.molecularMass(SmilesString1)) mw2 = float(tca.molecularMass(SmilesString2)) print mw1, mw2, math.fabs(mw1-mw2) formula1 = tca.MolecularFormula(SmilesString1) formula2 = tca.MolecularFormula(SmilesString2) val = tca.compareFormula(formula1,formula2)
# for ligand1
# cheek if smiles is in dictionary has already be gotten
if (lig1 in lig_smiles):
smiles1 = lig_smiles[lig1]
else: # if not know then get it.
smiles1 = spfl.scrape_pdb_for_lig_smiles(lig1)
if (smiles1 == ''):
continue
lig_smiles[lig1] = smiles1
fileout2.write(smiles1 + ' ' + lig1 + '\n')
if (lig1 in lig_formula):
formula1 = lig_formula[lig1]
else:
formula1 = tancal.MolecularFormula(smiles1)
lig_formula[lig1] = formula1
fileout3.write(formula1 + ' ' + lig1 + '\n')
if (lig1 in lig_mw):
mw1 = lig_mw[lig1]
else:
mw1 = float(tancal.molecularMass(smiles1))
lig_mw[lig1] = mw1
# for ligand2
if (lig2 in lig_smiles):
smiles2 = lig_smiles[lig2]
else:
smiles2 = spfl.scrape_pdb_for_lig_smiles(lig2)
if (smiles2 == ''):