rlabduke / reduceLinks
Reduce - tool for adding and correcting hydrogens in PDB files
☆161Updated 2 weeks 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…☆219Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆212Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated 5 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆164Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆201Updated 2 years ago
- ☆134Updated 7 years ago
- Python3 translation of AutoDockTools☆131Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- binding free energy estimator 2☆136Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆157Updated last month
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆128Updated 2 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Updated 11 months ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆113Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆141Updated last month
- Benchmark set for relative free energy calculations.☆118Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 3 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆185Updated this week
- Official repository for the Deep Docking protocol☆124Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆233Updated 5 months ago
- Accurately speed up AutoDock Vina☆157Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆95Updated 2 years 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…☆186Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆154Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆124Updated last week
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆137Updated 2 years ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆178Updated 4 months ago
- ☆89Updated last year
- Calculation of interatomic interactions in molecular structures☆118Updated last year