ETHmodlab / molecular_design_with_beam_searchLinks
☆23Updated 4 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
Sorting:
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- ☆29Updated 2 years ago
- ☆14Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆11Updated 4 years ago
- ☆17Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 3 years ago
- Machine learning accelerated docking screens☆65Updated 10 months ago
- ☆40Updated 5 years ago
- ☆27Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆28Updated 3 years ago
- ☆31Updated 5 months ago
- blogpost notebooks☆20Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆24Updated this week
- ☆32Updated 7 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Code for "De novo molecular design with chemical language models"☆13Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year