DrugDesign

Code for the paper :

Simple Conditional Reduction of the Loss Value Versus Reinforcement Learning for Biassing a de-novo Drug Design Generators

(in review, will be added soon)

Requirements

• MatPlotLib
• Numpy
• Pandas
• PyTorch
• RDKit

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
• models and models/pretrained