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aizynthfinder
A tool for retrosynthetic planningGraphINVENT
Graph neural networks for molecular design.Reinvent
Chemformer
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.ReinventCommunity
deep-molecular-optimization
Molecular optimization by capturing chemistโs intuition using the Seq2Seq with attention and the TransformerDockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular DesignQSARtuna
QSARtuna: QSAR model building with the optuna frameworkPaRoutes
Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.reaction_utils
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.pysmilesutils
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)Icolos
Icolos: A workflow manager for structure based post-processing of de novo generated small moleculesLib-INVENT
MolBART
Pretrained SMILES transformation model for finetuning for diverse molecular tasks.maize
A graph-based workflow manager for computational chemistry pipelinesDockStreamCommunity
aizynthtrain
Tools to train synthesis prediction modelsreinvent-hitl
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".route-distances
Tools and routines to calculate distances between synthesis routes and to cluster them.Deep-Drug-Coder
Lib-INVENT-dataset
SMILES-RL
reinvent-scoring
NonadditivityAnalysis
Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.Levenshtein
Levenshtein SMILES augmentation for reaction datasetsIcolosCommunity
Repository contains jupyter notebooks illustrating the use of the Icolos workflow managerreaction-graph-link-prediction
maize-contrib
Contributed and additional nodes for maizeMMP_project
Code for paperreinvent-chemistry
molwall
MolWall: "Wall of molecules" interface to see and rate moleculesreinvent-models
reinforcement-learning-active-learning
IcolosData
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow managerreinvent-scoring-gpflow
Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".Love Open Source and this site? Check out how you can help us