Change the repository type filter
All
Repositories list
40 repositories
reaction_utils
Public- Tools and routines to calculate distances between synthesis routes and to cluster them.
REINVENT4
PublicAI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.- A tool for retrosynthetic planning
- UQ4DD: Uncertainty Quantification for Drug Discovery
- QSARtuna: QSAR model building with the optuna framework
maize
Publicpysmilesutils
Publictransformer_rl
PublicReinvent
Public archive- Code for paper
Icolos
Public archive- Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity Prediction
NonadditivityAnalysis
Public archiveDockStream
Public archiveDockStream: A Docking Wrapper to Enhance De Novo Molecular DesignDockStreamCommunity
Public archive