- Edinburgh
- https://orcid.org/0000-0001-5623-797X
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streamlit-example
streamlit-example PublicForked from streamlit/streamlit-example
Example Streamlit app that you can fork to test out share.streamlit.io
Python
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molecule-autoencoder
molecule-autoencoder PublicForked from HIPS/molecule-autoencoder
A project to enable optimization of molecules by transforming them to and from a continuous representation.
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ReLeaSE
ReLeaSE PublicForked from isayev/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
Jupyter Notebook
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latent-gan
latent-gan PublicForked from Dierme/latent-gan
An implementation of the Latent Gan as discribed in the publication [cite]
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Tautomer-Generator-with-AMBIT
Tautomer-Generator-with-AMBIT PublicThis 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…
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Run-Gamess-in-Python
Run-Gamess-in-Python PublicThis 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
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