DarkMatterAI / mrl
Molecular Reinforcement Learning
☆13Updated 2 years ago
Alternatives and similar repositories for mrl:
Users that are interested in mrl are comparing it to the libraries listed below
- ☆28Updated 2 years ago
- ☆16Updated 2 years ago
- ☆16Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆28Updated last year
- ☆23Updated 10 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ☆38Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆28Updated 3 weeks ago
- ☆10Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆41Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- development repository for PyInteraph2☆22Updated 3 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆30Updated last month
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆41Updated 2 months ago
- ☆20Updated this week
- Useful functions for working with small molecules☆50Updated 3 months ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆15Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago