import numpy as np
import pandas as pd
from rdkit import Chem
from rdkit.Chem import Descriptors


mw_list=[]
logp_list=[]
TPSA_list=[]
HBD_list=[]
HBA_list=[]
rot_bond_list=[]
ring_count_list=[]
frac_sp3_list=[]

df=pd.read_parquet("./ecfp/all_data_merged-cleaned-ecfp4.parquet")
# Loop over SMILES

for smi in df["Smiles_molvs"]:
    mol = Chem.MolFromSmiles(smi)
    if mol is None:
        # if parsing fails, append NaN
        mw_list.append(np.nan)
        logp_list.append(np.nan)
        TPSA_list.append(np.nan)
        HBD_list.append(np.nan)
        HBA_list.append(np.nan)
        rot_bond_list.append(np.nan)
        ring_count_list.append(np.nan)
        frac_sp3_list.append(np.nan)
        print(smi,"this smile failed")
        continue

    # compute and append
    mw_list.append(      Descriptors.MolWt(mol)              )
    logp_list.append(    Descriptors.MolLogP(mol)            )
    TPSA_list.append(    Descriptors.TPSA(mol)               )
    HBD_list.append(     Descriptors.NumHDonors(mol)         )
    HBA_list.append(     Descriptors.NumHAcceptors(mol)      )
    rot_bond_list.append(Descriptors.NumRotatableBonds(mol)  )
    ring_count_list.append(Descriptors.RingCount(mol)        )
    frac_sp3_list.append(Descriptors.FractionCSP3(mol)       )

# Attach back to DataFrame
df["MolWt"]             = mw_list
df["ClogP"]             = logp_list
df["TPSA"]              = TPSA_list
df["HBD"]               = HBD_list
df["HBA"]               = HBA_list
df["NumRotatableBonds"] = rot_bond_list
df["RingCount"]         = ring_count_list
df["FractionCSP3"]      = frac_sp3_list

output_file="./ecfp_and_properties/all_data_merged-cleaned-ecfp4-properties.parquet"

df.to_parquet(output_file, index=False)