Electrostatics / pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
☆137Updated 2 weeks ago
Alternatives and similar repositories for pdb2pqr:
Users that are interested in pdb2pqr are comparing it to the libraries listed below
- Software for biomolecular electrostatics and solvation calculations☆99Updated 6 months ago
- binding free energy estimator 2☆112Updated 3 months ago
- Interface for AutoDock, molecule parameterization☆230Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆183Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated 3 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆189Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆163Updated this week
- Python3 translation of AutoDockTools☆114Updated 9 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- Describe and apply transformation on molecular structures and topologies☆108Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 9 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Benchmark set for relative free energy calculations.☆105Updated 9 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Reduce - tool for adding and correcting hydrogens in PDB files☆136Updated 4 months ago
- Modeling with limited data☆56Updated 4 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆221Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆212Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆168Updated 7 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆247Updated last week
- Some useful RDKit functions☆156Updated last week
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆108Updated last year
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 2 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated 5 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆167Updated 3 months ago
- ☆75Updated 3 years ago
- A Python library for structural cheminformatics☆94Updated last week