mwojcikowski / smina
☆108Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for smina
- Reduce - tool for adding and correcting hydrogens in PDB files☆124Updated last week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆95Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Python3 translation of AutoDockTools☆101Updated 5 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆130Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆150Updated 3 months ago
- Accurately speed up AutoDock Vina☆131Updated last year
- Benchmark set for relative free energy calculations.☆99Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- ☆117Updated 2 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆86Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆74Updated last year
- Simple protein-ligand complex simulation with OpenMM☆73Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆13Updated this week
- FreeSASA Python Module☆48Updated last year
- binding free energy estimator 2☆108Updated 2 weeks ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆181Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆137Updated 3 months ago
- Kinase-focused fragment library☆64Updated last week
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆51Updated this week
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆66Updated 6 months ago
- Calculation of interatomic interactions in molecular structures☆79Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆84Updated last month
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆99Updated last year
- Trusted force field files for gromacs☆40Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆165Updated last year
- pythonic interface to virtual screening software☆86Updated 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…☆178Updated last month