topazape/LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
This project helps medicinal chemists and drug discovery scientists generate new molecular structures for drug candidates. It takes a list of existing molecule structures (in SMILES format) and creates novel, synthetically plausible molecular designs. This allows researchers to explore new chemical spaces for potential drugs.
118 stars. No commits in the last 6 months.
Use this if you need to rapidly generate a diverse set of novel molecular structures for drug discovery, especially after training on a specific set of active compounds.
Not ideal if you need a tool for molecular dynamics simulations, retrosynthesis planning, or predicting specific biological activities without generating new structures.
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118
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57
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Jupyter Notebook
License
Unlicense
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Last pushed
Dec 26, 2022
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