feat: add smiles property

pubchem_selfies.py

@@ -14,8 +14,6 @@
 # TODO: Address all TODOs and remove all explanatory comments
 """TODO: File Description"""
 
-
-import csv
 import json
 import os
 
@@ -75,8 +73,9 @@ _HOMEPAGE = "https://pubchem.ncbi.nlm.nih.gov/"
 # TODO: Add the licence for the dataset here if you can find it
 # _LICENSE = ""
 
-# _BASE_URL = "https://huggingface.co/datasets/zpn/pubchem-selfies/resolve/refs%2Fpr%2F2"
-_URLS = []  # TODO: define urls
+# TODO: define urls
+# example: https://huggingface.co/datasets/zpn/pubchem-selfies/blob/refs%2Fpr%2F2/data/Compound_000000001_000500000/Compound_000000001_000500000_SELFIES.jsonl.tar.gz
+_URLS = [""]
 
 
 class PubchemSelfies(datasets.GeneratorBasedBuilder):
@@ -161,5 +160,8 @@ class PubchemSelfies(datasets.GeneratorBasedBuilder):
                     properties = data["molecules"][0]["properties"]
                     yield key, {
                         "PUBCHEM_COMPOUND_CID": properties["PUBCHEM_COMPOUND_CID"],
+                        "PUBCHEM_OPENEYE_CAN_SMILES": properties[
+                            "PUBCHEM_OPENEYE_CAN_SMILES"
+                        ],
                         "CAN_SELFIES": properties["CAN_SELFIES"],
                     }