ilguyi / LAIDD-molecular-generation
☆16Updated last year
Alternatives and similar repositories for LAIDD-molecular-generation:
Users that are interested in LAIDD-molecular-generation are comparing it to the libraries listed below
- PIGNet source code☆51Updated 3 years ago
- ☆8Updated 7 months ago
- ☆17Updated 5 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆32Updated 3 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆30Updated 5 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆30Updated 9 months ago
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- ☆56Updated 2 years ago
- ☆18Updated 3 months ago
- ☆10Updated 3 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆15Updated 5 months ago
- ☆35Updated last year
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆26Updated 10 months ago
- ☆37Updated 4 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆59Updated 9 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆17Updated last year
- ☆67Updated 4 years ago
- ☆37Updated 4 years ago
- Molecular vectorization and batch generation☆52Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆16Updated last month
- ☆25Updated 5 years ago
- ☆19Updated 2 years ago
- Graphinity: Equivariant Graph Neural Network Architecture for Predicting Change in Antibody-Antigen Binding Affinity☆30Updated last week
- Convert coarse-grained protein structure to all-atom model☆37Updated 10 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆21Updated 3 years ago