REINVENT with Quantum Chemistry Calculations

May 30, 2023 ยท View on GitHub

This repository includes:

  • REINVENT and related packages in ./REINVENT and ./pkgs
  • Initial ChEMBL prior network in ./data
  • Calibration set along with TD-DFT results and references in ./calibration
  • Results for generated molecules in ./results
  • Scripts for setting up configurations and starting training for REINVENT in ./run

Installation

Note: The part of source codes related to job management and data parsing may need to be modified to fit your own system.

  1. Clone this GitHub repo
  2. Create a conda environment with reinvent.yml
$ conda env create -f reinvent.yml

Requirements

Acknowledgments