ldomic / lintoolsLinks
Python script that creates 2D protein-ligand interaction images
☆14Updated 7 years ago
Alternatives and similar repositories for lintools
Users that are interested in lintools are comparing it to the libraries listed below
Sorting:
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 6 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 3 years ago
- Flexible Artificial Intelligence Docking☆17Updated last week
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Tautomer ratios in solution☆26Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- ☆10Updated 6 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Updated 3 years ago
- Analysis of non-covalent interactions in MD trajectories☆61Updated 7 months ago
- MMTSB Tool Set☆31Updated last week
- Lab policies, training, style guides, etc.☆35Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated 2 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Updated 3 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- faster docking☆19Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago