knu-lcbc / RetroTRAELinks
Retrosynthetic prediction with Atom Environments
☆37Updated 2 years ago
Alternatives and similar repositories for RetroTRAE
Users that are interested in RetroTRAE are comparing it to the libraries listed below
Sorting:
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last month
- ☆56Updated 2 years ago
- ☆73Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆19Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆26Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆33Updated last year
- ☆20Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆53Updated 2 months ago
- ☆27Updated last year
- ☆17Updated 2 years ago
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- MGA☆43Updated 4 years ago
- Thompson Sampling☆67Updated 3 weeks ago
- ☆45Updated 4 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆59Updated 2 years ago
- ☆30Updated 2 years ago
- ☆56Updated last year
- Tools to train synthesis prediction models☆25Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year