/tools

This repository contains code for evaluating reinforcement learning techniques applied to transformer-based molecular design. It includes predictive models and configurations for running experiments related to molecular generation and optimization.

TrDesign_partialhall is a tool that supports the design of protein structures with partial hallucination capabilities. It allows users to modify and generate protein sequences based on provided PDB files, facilitating the optimization and design of molecular structures.

QRCI is a tool that calculates the Quantitative Ring Complexity Index, which profiles the topology and diversity of ring systems in molecules. It is useful for molecular design and optimization by providing insights into the complexity and characteristics of chemical structures.