toshikiochiai / NPVAE
☆17Updated last year
Related projects ⓘ
Alternatives and complementary repositories for NPVAE
- ☆26Updated last year
- ☆13Updated 3 years ago
- ☆12Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- ☆28Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆18Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- A fragment-based molecular assembly toolkit☆22Updated this week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆26Updated last week
- ☆29Updated last year
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆33Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- ☆13Updated 4 months ago
- ☆17Updated 3 months ago
- ☆29Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- Python API for Pharmer☆11Updated 5 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆21Updated 2 years ago
- material for cheminfo tutorial☆11Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago