'''

## drug maps to smiles

## input:  "data/drugbank_drugs_info.csv"

## output:  "data/drug2smiles.pkl"

'''

import csv, pickle 

from collections import defaultdict 

def drug2smiles_func():

    file = "data/drugbank_drugs_info.csv"

    with open(file, 'r') as csvfile:

        reader = list(csv.reader(csvfile, delimiter = ','))[1:]

    drug2smiles = defaultdict(set)

    drug2smiles2 = dict()

    for row in reader:

        smiles = row[27]

        if smiles.strip()=='':

            continue 

        drug1 = row[3].lower()

        drug2 = row[11].lower()

        drug2smiles[drug1].add(smiles)

        drug2smiles[drug2].add(smiles)

    for drug, smiles in drug2smiles.items():

        smiles = list(smiles)[0]

        drug2smiles2[drug] = smiles 

    #### to improve 

    '''

         7: 53, 3: 1452, 1: 26851, 5: 178, 10: 16, 14: 6, 2: 6129, 

         4: 504, 17: 8, 12: 8, 8: 38, 6: 83, 11: 12, 9: 17, 161: 1, 

         21: 2, 15: 4, 32: 2, 13: 2, 31: 1, 22: 2, 23: 3, 16: 1, 18: 2, 104: 1, 19: 2

    '''

    return drug2smiles2

### disease -> icd code

if __name__ == "__main__":

    drug2smiles = drug2smiles_func()

    drug2smiles_file = "data/drug2smiles.pkl"

    pickle.dump(drug2smiles, open(drug2smiles_file, 'wb'))

'''

[

 0: 'id', 

 1: 'trial_id', 

 2: 'kind', 

 3: 'title', 

 4: 'description', 

 5: 'id', 

 6: 'intervention_id', 

 7: 'drug_id', 

 8: 'id', 

 9: 'type', 

 10: 'drugbank_id', 

 11: 'name', 

 12: 'state',   ----- solid liquid 

 13: 'description', 

 14: 'cas_number', 

 15: 'protein_formula', 

 16: 'protein_weight', 

 17: 'investigational', 

 18: 'approved', 

 19: 'vet_approved', 

 20: 'experimental', 

 21: 'nutraceutical', 

 22: 'illicit', 

 23: 'withdrawn', 

 'moldb_mono_mass', 

 'moldb_inchi', 

 'moldb_inchikey', 

 'moldb_smiles', 

 'moldb_average_mass', 

 'moldb_formula', 

 'synthesis_patent_id', 

 'protein_weight_details', 

 'biotech_kind']

'''