Jacques Boitreaud

OptiMol. Optimization of binding affinities in chemical space for drug discovery

vina_docking. Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina

rna_ne. Learning unsupervised nucleotide embeddings for RNA graphs

interpretGCN. Implementation of Integrated Gradients to interpret molecular GCN predictions

tweetvae. Variational encoder to learn a continuous embedding of tweets with different topics

chembl_sql. Retrieve bioactivity data from CHEMBL postgresql database with python linker

benchmarks. Running benchmarks for vae latent space structure