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1. streamlit-example streamlit-example Public

   Forked from streamlit/streamlit-example

   Example Streamlit app that you can fork to test out share.streamlit.io

   Python

2. molecule-autoencoder molecule-autoencoder Public

   Forked from HIPS/molecule-autoencoder

   A project to enable optimization of molecules by transforming them to and from a continuous representation.

   Python

3. ReLeaSE ReLeaSE Public

   Forked from isayev/ReLeaSE

   Deep Reinforcement Learning for de-novo Drug Design

   Jupyter Notebook

4. latent-gan latent-gan Public

   Forked from Dierme/latent-gan

   An implementation of the Latent Gan as discribed in the publication [cite]

   Python

5. Tautomer-Generator-with-AMBIT Tautomer-Generator-with-AMBIT Public

   This script automates the generation of tautomers from a CSV file containing SMILES and MoleculeID columns. It utilises the open-source Java library "ambit-tautomers-2.0.0-SNAPSHOT" for tautomer ge…

   Python

6. Run-Gamess-in-Python Run-Gamess-in-Python Public

   This script runs DFT calculations using GAMESS for multiple input files stored in a specified folder, running calculations sequentially and storing outputs for analysis, facilitating batch computat…

   Python