Awesome
Supporting code to the Publication Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning; doi.org/10.1021/acs.jcim.3c00735
Installation
Clone Repository
git clone https://github.com/Sanofi-Public/IDD-papers-fragrl.git
cd IDD-papers-fragrl
git submodule update --init ## to get MolScore submodule
Create and activate conda environment
conda env create -f environment.yml
conda activate env_fragrl
Usage
python /path/to/deepfmpo/Main.py -c configuration.txt
or (for DeepVL):
python /path/to/deepfmpo/DeepVL.py -c configuration.txt
For more details see folder documentation.