ohuelab / MMGXLinks
MMGX: Multiple Molecular Graph eXplainable Discovery
☆21Updated 5 months ago
Alternatives and similar repositories for MMGX
Users that are interested in MMGX are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- ☆17Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 9 months ago
- ☆40Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆19Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆65Updated last year
- Code Space of SynLlama☆38Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Tools to train synthesis prediction models☆28Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆27Updated last week
- ☆15Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆37Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 6 months ago
- Examples of MolScore implementations☆11Updated last year
- ☆41Updated 8 months ago
- ☆25Updated last year
- ☆12Updated last year
- material for cheminfo tutorial☆12Updated 2 years ago
- ☆22Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆59Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 4 months ago
- ☆29Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Refined and extended version of ChemTS☆120Updated 3 months ago