logSw = dict()
supplier = Chem.SmilesMolSupplier("Delaney_SupplData.smi", delimiter="\t", titleLine=True)
for mol in supplier:
if mol:
mol_id = "ESOL_" + mol.GetProp("_Name")
mol.SetProp("_Name", mol_id)
logSw[mol_id] = dict()
logSw[mol_id]["CANSMILES"] = Chem.MolToSmiles(mol)
# RDKit clogSw
logSw[mol_id]["RDKit_clogSw"] = clogSw(mol)
mol.SetProp("RDKit_clogSw", str(logSw[mol_id]["RDKit_clogSw"]))
# ESOL
logSw[mol_id]["ESOL predicted log(solubility:mol/L)"] = mol.GetProp("ESOL predicted log(solubility:mol/L)")
# Measured Solubility
logSw[mol_id]["measured log(solubility:mol/L)"] = mol.GetProp("measured log(solubility:mol/L)")
# end if
# end for
# Dump logSw in csv
import csv
f = open('ESOL_Results.csv','wb')
w = csv.writer(f)
w.writerow(["Canonical SMILES", "Mol_Id", "measured log(solubility:mol/L)", "ESOL predicted log(solubility:mol/L)", "RDKit_clogSw"])
for mol_id in logSw:
w.writerow([logSw[mol_id]["CANSMILES"],
mol_id,
logSw[mol_id]["measured log(solubility:mol/L)"],
logSw[mol_id]["ESOL predicted log(solubility:mol/L)"],
logSw[mol_id]["RDKit_clogSw"]])
# end for
f.flush()
f.close()
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