wangxr0526 / RetroPrimeLinks
Code for Single-step Retrosynthesis model Retroprime
☆38Updated 4 years ago
Alternatives and similar repositories for RetroPrime
Users that are interested in RetroPrime are comparing it to the libraries listed below
Sorting:
- Contains results and data from Augmented Transformer article☆38Updated 4 years ago
- ☆55Updated last year
- ☆69Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- ☆11Updated 4 years ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆73Updated last year
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆13Updated 2 years ago
- ☆65Updated 4 years ago
- ☆16Updated 5 years ago
- ☆33Updated last year
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆51Updated last year
- ☆24Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆95Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 11 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Precise reaction atom-to-atom mapping with LocalMapper☆36Updated 2 months ago
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- graph generative model for molecule☆39Updated 5 years ago
- 3D_Molecular_Generation☆91Updated 6 months ago
- ☆56Updated 2 years ago
- ☆21Updated 4 years ago
- ☆27Updated last year
- ☆44Updated 5 years ago
- Tools to train synthesis prediction models☆25Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated last year