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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 chemist’s intuition using the Seq2Seq with attention and the TransformerQSARtuna
QSARtuna: QSAR model building with the optuna frameworkDockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular DesignPaRoutes
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
NonadditivityAnalysis
Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.reinvent-scoring
Levenshtein
Levenshtein SMILES augmentation for reaction datasetsSiamese-RNN-Self-Attention
Contains code for Siamese Recurrent Neural Network with Self-Attention for Bioactivity PredictionIcolosCommunity
Repository contains jupyter notebooks illustrating the use of the Icolos workflow managerreinforcement-learning-active-learning
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
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