EtienneReboul's repositories
Language:PythonMIT000
LaRVAE
VAE generating drug like ligand with high affinity to protein or RNA target
Language:Jupyter Notebook000
block_selfies
Blocks SELFIES pipeline for De novo Drug Design
Language:Jupyter Notebook000
Selfies_VAE
VAE of drug like molecule
Language:Jupyter Notebook000
TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design
Language:Jupyter NotebookMIT000
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
Language:PythonApache-2.0000
OptiMol
Optimization of binding affinities in chemical space for drug discovery
Language:Python000
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stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
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POAP
Parallelized Open Babel & Autodock suite Pipeline
GPL-3.0000