Optimization of binding affinities in chemical space with generative pre-trained transformer and deep reinforcement learning -- source code

This repository contains the source code for SGPT-RL, a tool for chemical design using generative pre-trained transformer and deep reinforcement learning. Through employing GPT model as the policy network, SGPT-RL can learn scaffold patterns in exploring the chemical space. Publication: TBA Files included in this release: charlesxu90/sgpt-v1.2.zip: the source code of SGPT-RL. Source code repository: https://github.com/charlesxu90/sgp