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