| import pandas as pd | |
| from rdkit import Chem | |
| from rdkit.Chem import AllChem | |
| def smiles_to_fingerprint(smiles): | |
| mol = Chem.MolFromSmiles(smiles) | |
| if mol is None: | |
| return None | |
| fp = AllChem.GetMorganFingerprintAsBitVect(mol, radius=2, nBits=2048) | |
| return ",".join(map(str, list(fp))) | |
| # Load the original CSV | |
| df = pd.read_csv("EDC_data_sanitized.csv") | |
| # Use the correct column: 'standardized_smiles' | |
| df["fingerprint"] = df["standardized_smiles"].apply(smiles_to_fingerprint) | |
| # Drop rows where fingerprint generation failed | |
| df = df.dropna(subset=["fingerprint"]) | |
| # Save to new file | |
| df.to_csv("edc_sanitized_with_fingerprints.csv", index=False) | |