This repository contains scripts for generating biogenic-like moulecules. The user can (i) obatin a certain number of unbiased biogenic-like molecules and (ii) obtain a certain number of focused chemotype derivatives with transfer learning.We thank the previous work by the Olivecrona team.The code in this repository is inspired on REINVENT.

• sample.py: script that is used to generate a certain number of molecules (both unbiased or certain chemotype biogenic-like molecules) with trained model.

  Example:sampling 1000 molecules from unbiased model and focused chemotype model respectively

   %run sample.py ./data/biogenic.ckpt 1000

   %run sample.py ./data/coumarin.ckpt 1000

• transfer_learning.py: script that is used to train focused chemotype biogenic moleucles and obtain focused chemotype derivatives. The user can provide own focused chemotype molecules to generate new derivatives.

  Example:training a focused chemotype library

   %run transfer_learning.py ./data/coumarin.smi 

This package requires:

• Python 3.6
• PyTorch 0.4.0
• RDKit
• tqdm
• jupyter notebook

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