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)
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 == ''):
continue
lig_smiles[lig2] = smiles2
#fileout2.write(lig2+' '+smiles2+'\n')
fileout2.write(smiles2 + ' ' + lig2 + '\n')
if (lig2 in lig_formula):
formula2 = lig_formula[lig2]
fileout = open("uniprot_lig_tanamoto.txt", 'w')
for uniprot in uniprot_to_ligands_dict.keys():
fileout = open("uniprot_lig_tanamoto_flush.txt", 'a')
if (len(uniprot_to_ligands_dict[uniprot]) > 6):
liglist = uniprot_to_ligands_dict[uniprot]
print uniprot, uniprot_to_ligands_dict[uniprot]
# put to forloops, both over the ligands (do uppper diagonal), here and cal tanamotos
for i in range(len(liglist)):
lig_i = liglist[i]
if (lig_i in lig_smiles):
smiles_i = lig_smiles[lig_i]
fp1 = lig_fp[lig_i]
else:
smiles_i = spfl.scrape_pdb_for_lig_smiles(lig_i)
M = tancal.molecularMass(smiles_i)
if float(M) > max_MM:
print lig_i, M
continue
#H = tancal.heavyAtoms(smiles_j)
fp1 = tancal.fingerprint(smiles_i)
lig_smiles[lig_i] = smiles_i
lig_fp[lig_i] = fp1
for j in range(i + 1, len(liglist)):
lig_j = liglist[j]
if (lig_j in lig_smiles):
smiles_j = lig_smiles[lig_j]
fp2 = lig_fp[lig_j]
else:
smiles_j = spfl.scrape_pdb_for_lig_smiles(lig_j)
def main():
SmilesString = sys.argv[1]
print SmilesString
mw = tca.molecularMass(SmilesString)
print mw
