linminhtoo / neuralsymLinks
Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
☆33Updated 3 years ago
Alternatives and similar repositories for neuralsym
Users that are interested in neuralsym are comparing it to the libraries listed below
Sorting:
- ☆62Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆58Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 10 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆48Updated this week
- Precise reaction atom-to-atom mapping with LocalMapper☆42Updated 6 months ago
- ☆17Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 3 weeks ago
- ☆52Updated 8 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆28Updated last year
- ☆55Updated last year
- A simple molecule fragmentation method.☆37Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆81Updated last year
- ☆70Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated 11 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Diffusion-based molecule conformer generation☆42Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆36Updated 5 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆34Updated 4 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago