linminhtoo / neuralsym
Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
☆31Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for neuralsym
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆52Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆21Updated 10 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆48Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated 3 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆56Updated 9 months ago
- ☆35Updated last year
- ☆55Updated last year
- ☆24Updated 2 years ago
- 3D_Molecular_Generation☆75Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆39Updated 4 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆38Updated this week
- ☆24Updated 7 months ago
- Diffusion-based molecule conformer generation☆37Updated 6 months ago
- pre-training BERT with molecular data☆43Updated 3 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆27Updated last week
- ☆18Updated last year
- The graph-convolutional neural network for pka prediction☆63Updated 9 months ago
- ☆24Updated 9 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆27Updated 8 months ago
- Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…☆22Updated last month
- A simple molecule fragmentation method.☆29Updated last year
- ☆16Updated 3 months ago
- ☆23Updated 6 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆45Updated this week
- ☆56Updated 7 months ago
- ☆21Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- my own studied materials and scripts☆42Updated this week