rlabduke / reduceLinks
Reduce - tool for adding and correcting hydrogens in PDB files
☆156Updated 5 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…☆211Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆194Updated 2 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆205Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆160Updated 2 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆156Updated 7 months ago
- ☆131Updated 6 years ago
- Python3 translation of AutoDockTools☆129Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 3 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆199Updated 9 months ago
- Accurately speed up AutoDock Vina☆155Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆151Updated last week
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆144Updated 8 months ago
- Benchmark set for relative free energy calculations.☆116Updated last year
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- binding free energy estimator 2☆131Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆181Updated 5 months ago
- Describe and apply transformation on molecular structures and topologies☆126Updated last week
- 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
- Scoring of shape and ESP similarity with RDKit☆227Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆92Updated 2 years ago
- An interoperable Python framework for biomolecular simulation.☆127Updated last week
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆112Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆120Updated 11 months ago
- ☆126Updated last year
- ☆86Updated last year
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆132Updated 2 years ago
- Official repository for the Deep Docking protocol☆123Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆268Updated last year