otori-bird / DeepRetrosynthesis
☆26Updated last year
Alternatives and similar repositories for DeepRetrosynthesis:
Users that are interested in DeepRetrosynthesis are comparing it to the libraries listed below
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆69Updated 11 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆38Updated 3 years ago
- MGA☆42Updated 4 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆50Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆72Updated 8 months ago
- Precise reaction atom-to-atom mapping with LocalMapper☆34Updated 3 weeks ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆71Updated last year
- ☆55Updated last year
- ☆25Updated 3 years ago
- ☆26Updated 2 years ago
- ☆27Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆27Updated 4 months ago
- ☆34Updated 2 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆51Updated last month
- source code for deppHop☆36Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- ☆21Updated 9 months ago
- ☆56Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆13Updated 2 years ago
- ☆16Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆25Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated this week
- ☆24Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year