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conditional-molecular-design-ssvae

The code for the model described in the paper "Conditional molecular design with deep generative models" https://arxiv.org/abs/1805.00108

Components

  • run.py : main script
  • SSVAE.py - model architecture
  • preprocessing.py - functions for preprocessing

Dependencies

  • TensorFlow
  • NumPy
  • RDKit
  • scikit-learn