The use of QMH-L protocol for fast scoring of drug candidates

This repository contains supporting files for the chapter entitled "The use of QMH-L protocol for fast scoring of drug candidates" in the second edition of the book Cheminformatics. The folder named example_files contains two subfolders. The PROTOCOL folder includes the input and output files for the Fragmentation and Quantum mechanical calculation steps of the protocol carried out with the example structure. The script folder contains a Python script required for Quantum mechanical calculation step.