PKUMDL-AI / AutoSynRouteLinks
☆44Updated 5 years ago
Alternatives and similar repositories for AutoSynRoute
Users that are interested in AutoSynRoute are comparing it to the libraries listed below
Sorting:
- ☆105Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- ☆56Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- ☆42Updated 3 years ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- ☆17Updated 2 years ago
- ☆25Updated 5 years ago
- ☆55Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated last month
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆59Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆43Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆84Updated 2 weeks ago
- ☆28Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆58Updated last year
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- Accurate ADMET Prediction with XGBoost☆38Updated 2 years ago