rlabduke / reduceLinks
Reduce - tool for adding and correcting hydrogens in PDB files
☆153Updated 4 months ago
Alternatives and similar repositories for reduce
Users that are interested in reduce are comparing it to the libraries listed below
Sorting:
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆210Updated last month
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆154Updated 7 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆159Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆202Updated last year
- ☆131Updated 6 years ago
- Simple protein-ligand complex simulation with OpenMM☆89Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆148Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- Python3 translation of AutoDockTools☆127Updated last year
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated last year
- binding free energy estimator 2☆128Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 7 months ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆129Updated 2 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 5 months ago
- Benchmark set for relative free energy calculations.☆116Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- Accurately speed up AutoDock Vina☆155Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆116Updated 11 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆183Updated 3 years ago
- C-library for calculating Solvent Accessible Surface Areas☆160Updated 3 months ago
- Simple package for fast molecular similarity searches☆153Updated last month
- Software for biomolecular electrostatics and solvation calculations☆111Updated last year
- An interoperable Python framework for biomolecular simulation.☆126Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆139Updated 3 weeks ago
- Describe and apply transformation on molecular structures and topologies☆121Updated last week
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last week