https://github.com/Abdulk084/Smiles2vec

Proof of the concept implementation of smiles2vec paper
https://github.com/Abdulk084/Smiles2vec

deep-learning nueral-networks pharmaceuticals word2vec

Last synced: 3 months ago
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Proof of the concept implementation of smiles2vec paper

• Host: GitHub
• URL: https://github.com/Abdulk084/Smiles2vec
• Owner: Abdulk084
• License: mit
• Created: 2018-11-22T01:41:41.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2019-04-17T14:28:36.000Z (over 5 years ago)
• Last Synced: 2024-07-16T20:04:32.672Z (4 months ago)
• Topics: deep-learning, nueral-networks, pharmaceuticals, word2vec
• Language: Jupyter Notebook
• Size: 83 KB
• Stars: 31
• Watchers: 2
• Forks: 17
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Smiles2vec

Proof of the concept implementation of smiles2vec paper

Implementation of SMILES2VEC paper for IGC50 data set.

https://arxiv.org/abs/1712.02034

## Description

Activity is predicted from the smiles directly and R^2 value of 0.69 is obtained. The data set is about 

Tetrahymena pyriformis IGC50 48h toxicity.