drorlab / pensa
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
☆130Updated this week
Alternatives and similar repositories for pensa:
Users that are interested in pensa are comparing it to the libraries listed below
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated last week
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆104Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆161Updated 6 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆135Updated last month
- Simple protein-ligand complex simulation with OpenMM☆74Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated this week
- Software for biomolecular electrostatics and solvation calculations☆97Updated 4 months ago
- ☆51Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆101Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆139Updated last month
- ☆77Updated 11 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated last month
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆98Updated 2 months ago
- ☆38Updated last month
- ☆64Updated 6 months ago
- Modeling with limited data☆56Updated 2 months ago
- A simple Python library to generate model peptides☆80Updated 4 years ago
- Force Fields☆56Updated this week
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- Reduce - tool for adding and correcting hydrogens in PDB files☆130Updated 2 months ago
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆144Updated 4 months ago
- Calculation of interatomic interactions in molecular structures☆83Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆76Updated this week
- A Python library for structural cheminformatics☆93Updated 11 months ago
- binding free energy estimator 2☆109Updated last month
- Official repository for the Deep Docking protocol☆108Updated last year
- Describe and apply transformation on molecular structures and topologies☆105Updated this week
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆162Updated 2 months ago