NTU-MedAI / MolFragLinks
Obtain and organize all feasible fragmentation of molecular methods
☆34Updated 2 years ago
Alternatives and similar repositories for MolFrag
Users that are interested in MolFrag are comparing it to the libraries listed below
Sorting:
- ☆56Updated last year
- Diffusion-based molecule conformer generation☆45Updated last year
- The graph-convolutional neural network for pka prediction☆91Updated last year
- ☆64Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 8 months ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 2 weeks ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 7 months ago
- ☆29Updated 2 years ago
- ☆62Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- ☆47Updated 5 years ago
- ☆26Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated 3 weeks ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- ☆17Updated 3 years ago
- ☆39Updated 9 months ago
- ☆27Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs☆31Updated 4 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆20Updated last year
- ☆24Updated 2 years ago
- ☆77Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 4 months ago