ETHmodlab / molecular_design_with_beam_searchLinks
☆23Updated 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
Sorting:
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- ☆28Updated last year
- Machine learning accelerated docking screens☆53Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆39Updated last year
- ☆31Updated last month
- ☆28Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆23Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆13Updated 3 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- ☆38Updated 4 years ago
- ☆56Updated 2 years ago
- Useful functions for working with small molecules☆52Updated 4 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆23Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year