proteneer / khan
☆11Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for khan
- Automated omics-scale protein modeling and simulation setup.☆52Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆19Updated 7 years ago
- Make valid molecular graphs!☆22Updated 8 months ago
- Normal Mode Analysis for Macromolecules☆15Updated 7 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆18Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Updated last year
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- Utilities for interacting with PubChem☆18Updated 9 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 months ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆22Updated 6 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 3 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Updated 7 months ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- ☆15Updated 5 years ago
- C++ Accelerated Python Diffusion Maps Library☆23Updated 6 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆16Updated 2 years ago
- Virtual screening and cheminformatics utilities☆14Updated 8 years ago
- ☆31Updated 6 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆52Updated this week
- Reinforcement learning environments for drug discovery☆16Updated 2 months ago
- Code to accompany my blog post "Dissecting the Hype With Cheminformatics"☆11Updated 5 years ago
- open toolbox for structural comparison☆13Updated 5 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆14Updated 10 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆18Updated 6 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 4 years ago
- Web cards/apps describing peptides☆23Updated last year