The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule.

Beam search is used in Version 2, to generate top 5 predictions.
Maximum input length for the model is 15 (excluding spaces).

Features

  • Cheminformatics
  • Neural Networks
  • NLP
  • Deep Learning
  • Python
  • Qt
  • SMILES

Project Samples

Version 1 Version 2 Version 2 Version 2

Project Activity

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Categories

Chemistry, Machine Learning, Deep Learning Frameworks, Natural Language Processing (NLP)

License

MIT License

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Additional Project Details

Operating Systems

Linux, Windows

User Interface

Qt

Programming Language

Python

Related Categories

Python Chemistry Software, Python Machine Learning Software, Python Deep Learning Frameworks, Python Natural Language Processing (NLP) Tool

Registered

2018-07-12
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