Computational Screening of Metal-Organic Frameworks as Anticancer Drug Carriers using GCMC Simulations and Machine learning

His repository contains the input data, scripts, and results used in the study.The dataset includes: Input files: raw structural and property data of MOFs (ad input.csv, result ad.xlsx Simulation outputs: processed data from large-scale GCMC calculations (AD.py HOA.py). Machine learning scripts: Python codes for training, benchmarking, and interpretability analyses (SHAP.py, ML.py). Results: figures, tables used in the manuscript. All files are provided to ensure full reproducibility of the study and to facilitate further research on MOF-based drug delivery.