Generate-novel-molecules-with-LSTM

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Generate-novel-molecules-with-LSTM

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Novel molecules generation with LSTM

Generate-novel-molecules-with-LSTM 최신버젼 다운로드

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# Generate-novel-molecules-with-LSTM
The blog post can be found here:
https://exploreml.wordpress.com/2018/01/03/first-blog-post/

I created an LSTM model based on the paper Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks 
The model is trained on ChEMBL database which is able to generate new novel molecules (up to 95% molecules are novel)
at high validity rate checked by rdkit. More results are posted 
the blog

Some of the generated smiles:
CC1CCOC(C)N1CCN1CCN(CC(=O)N2CCCC2)CC1 and 
CC1=NN(c2ccccc2)C1=O

To run the code:

go to the generative_model folder

make a folder called data: mkdir data

download the processed ChEMBL data from https://drive.google.com/file/d/1gXGxazJDIhjlGFwOCt8J_BET7qbVSDZ_/view?usp=sharing

and placed it in the data folder.

run python data_processing.py to process data

run python generator_training.py to train the model

If you do not want to train the model I have uploaded a pretrain model at

https://drive.google.com/file/d/1M4GSelOfg9OGuSwkTkp-MBjeOx2ca_C-/view

You can just download the file to the generative folder and run the testing script.

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