DarkMatterAI / mrlLinks
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
Sorting:
- development repository for PyInteraph2☆22Updated 3 months ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- ☆23Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- ☆14Updated 11 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆37Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- ☆28Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- ☆16Updated 2 years ago
- ☆74Updated 2 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
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- The OpenMM Cookbook and Tutorials☆45Updated last year
- Useful functions for working with small molecules☆53Updated 6 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Protein surface topographical mapping tool☆28Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆26Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆37Updated this week