Python script that creates 2D protein-ligand interaction images
☆14Apr 23, 2018Updated 7 years ago
Alternatives and similar repositories for lintools
Users that are interested in lintools are comparing it to the libraries listed below
Sorting:
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 6 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 11 years ago
- ☆16May 11, 2016Updated 9 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆15Jul 18, 2021Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Dec 22, 2025Updated 2 months ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- to assess structural quality of RNA using 3D CNN☆13Aug 17, 2018Updated 7 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Contact map analysis for biomolecules; based on MDTraj☆48Jan 25, 2026Updated last month
- ☆13Apr 11, 2018Updated 7 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- A repository for tutorials and FAQ's about LigParGen☆24Aug 12, 2018Updated 7 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Python utilities for handling Rosetta output and PDB files☆16Sep 26, 2011Updated 14 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- MDAnalysis Tutorial at the 2015 CECAM Macromolecular simulation software workshop☆13Jul 22, 2016Updated 9 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- Simulation code for the prediction of RNA structures.☆13Jan 21, 2025Updated last year
- calculating RMSD between 2 conformers with different atom names☆14Jan 13, 2021Updated 5 years ago
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- ☆13Aug 30, 2021Updated 4 years ago
- Molecular dynamics workflow framework in python.☆13Nov 15, 2022Updated 3 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- ☆18Dec 2, 2024Updated last year
- Tool(s) for cleaning, munging and analysing PDB files for structural bioinformatics analysis.☆14May 29, 2019Updated 6 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago