biotite-dev / molmarbles
A bridge between Biotite and OpenMM
☆12Updated 5 months ago
Related projects ⓘ
Alternatives and complementary repositories for molmarbles
- Cloud-based Drug Binding Structure Prediction☆32Updated 2 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆11Updated this week
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆10Updated 4 years ago
- ☆21Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆19Updated 5 months ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- ☆14Updated 2 years ago
- ☆14Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆17Updated 3 years ago
- ☆25Updated 11 months ago
- ☆11Updated 3 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆12Updated last month
- A Light-Weight And Interpretable Molecular Docking Model☆13Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆15Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- ☆11Updated 5 months ago
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Updated 3 years ago
- ☆22Updated this week
- a toolbox for the manipulation, modelling and analysis of molecular structures☆24Updated 2 weeks ago
- ☆20Updated last year
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- ☆31Updated 3 months ago
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆14Updated 6 months ago