wangyu-sd / RetroExplainerLinks
RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability
☆83Updated 2 years ago
Alternatives and similar repositories for RetroExplainer
Users that are interested in RetroExplainer are comparing it to the libraries listed below
Sorting:
- ☆76Updated last year
- ☆64Updated 2 years ago
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆56Updated 11 months ago
- 3D_Molecular_Generation☆105Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- a multi-property optimization method.☆32Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- MGA☆44Updated 5 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆72Updated last year
- ☆39Updated 2 years ago
- Accurate ADMET Prediction with XGBoost☆40Updated 2 years ago
- ☆63Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆106Updated last week
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆65Updated 7 months ago
- ☆52Updated 5 years ago
- Contains results and data from Augmented Transformer article☆39Updated 5 years ago
- ☆65Updated 4 years ago
- MCMG_V1☆76Updated 3 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆58Updated 2 years ago
- ☆147Updated 6 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆68Updated last year
- Awesome De novo drugs design papers☆90Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆66Updated 6 months ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Updated last year