drorlab / pensaLinks
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
☆139Updated 3 months ago
Alternatives and similar repositories for pensa
Users that are interested in pensa are comparing it to the libraries listed below
Sorting:
- ☆62Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆198Updated 3 months ago
- An interoperable Python framework for biomolecular simulation.☆115Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆149Updated 2 weeks ago
- ☆68Updated 11 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆95Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆116Updated last year
- ☆54Updated 2 years ago
- A simple Python library to generate model peptides☆85Updated 4 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆110Updated 7 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆128Updated this week
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆77Updated last month
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆146Updated 3 months ago
- Implementations of different GNNs from scratch for chemists☆136Updated 2 weeks ago
- Describe and apply transformation on molecular structures and topologies☆112Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Software for biomolecular electrostatics and solvation calculations☆102Updated 8 months ago
- Material from papers from KULL centre☆69Updated last year
- Compilation of chemoinformatics and machine learning techniques☆59Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆122Updated 6 months ago
- Official repository for the Deep Docking protocol☆120Updated last year
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆55Updated 3 months ago
- ☆54Updated last month
- An application for configuring and running simulations with OpenMM☆69Updated 6 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆89Updated 2 years ago