Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
☆169Feb 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for pmx
Users that are interested in pmx are comparing it to the libraries listed below
Sorting:
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆135May 24, 2024Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆206Sep 22, 2023Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago
- ☆31Jan 26, 2026Updated last month
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 5 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆245Feb 18, 2026Updated last week
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- ☆44Feb 15, 2022Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Dec 22, 2025Updated 2 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.☆297Dec 8, 2025Updated 2 months ago
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- ☆69Updated this week
- PDBFixer fixes problems in PDB files☆626Oct 30, 2025Updated 3 months ago
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years ago
- GNN enabled surrogate modeling for chemical docking☆15Nov 3, 2022Updated 3 years ago
- Benchmark set for relative free energy calculations.☆119May 22, 2024Updated 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…☆220Jan 27, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 2 weeks ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- ☆21Dec 11, 2024Updated last year
- The Open Free Energy toolkit☆253Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆132Jan 13, 2026Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆336Feb 16, 2026Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- binding free energy estimator 2☆137Jan 21, 2026Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 months ago
- ☆369May 24, 2025Updated 9 months ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 3 months ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- ☆57Mar 14, 2024Updated last year