ETHmodlab / molecular_design_with_beam_search
☆22Updated 3 years ago
Alternatives and similar repositories for molecular_design_with_beam_search:
Users that are interested in molecular_design_with_beam_search are comparing it to the libraries listed below
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆28Updated last year
- Machine learning accelerated docking screens☆53Updated 3 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 2 weeks ago
- ☆12Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- ☆23Updated 11 months ago
- Useful functions for working with small molecules☆50Updated 3 months ago
- ☆13Updated 3 years ago
- ☆20Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- ☆28Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆16Updated 2 years ago
- ☆26Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆11Updated 7 months ago