DrugDesign
Code for the paper :
Conditional Reduction of the Loss Value Versus Reinforcement Learning for Biassing a de-novo Drug Design Generator
(in review, will be added soon)
Requirements
- MatPlotLib
- seaborn
- numpy
- pandas
- PyTorch
- RDKit
- umap
files: (1 - 4: objective 1 to objective 4)
- 1_training_G.ipynb
- 2_CRLV_biased_G__1.ipynb
- 2_CRLV_biased_G__2.ipynb
- 2_CRLV_biased_G__3.ipynb
- 2_CRLV_biased_G__4.ipynb
- 2_RL_biased_G__1.ipynb
- 2_RL_biased_G__2.ipynb
- 2_RL_biased_G__3.ipynb
- 2_RL_biased_G__4.ipynb
- Data_exploration&analysis.ipynb
- utils.py
folders:
- all_data
- gen_smis
- models and models/pretrained