This package contains tools for setting up hybrid-topology FE calculations
☆38Feb 20, 2026Updated last week
Alternatives and similar repositories for kartograf
Users that are interested in kartograf are comparing it to the libraries listed below
Sorting:
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆20Feb 20, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆40Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- The Open Free Energy toolkit☆257Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last week
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 11 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆154Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Infrastructure to implement and train NNPs☆24Updated this week
- Alchemical mutation scoring map☆41Nov 21, 2025Updated 3 months ago
- Package for consistent reporting of relative free energy results☆41Updated this week
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 6 months ago
- ☆31Jan 26, 2026Updated last month
- ☆15Sep 26, 2025Updated 5 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Oct 17, 2023Updated 2 years ago
- OpenMM Metal Plugin☆18Aug 20, 2024Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- ☆18Nov 10, 2021Updated 4 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆29Oct 14, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆216Jul 29, 2024Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Jun 3, 2025Updated 9 months ago
- ☆22Apr 20, 2024Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆54May 3, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated 2 weeks ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 7 months ago
- ☆45Feb 17, 2026Updated 2 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated this week
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 2 months ago
- Python optimisation of atomistic ligand charges to maximize receptor binding affinity☆12Aug 3, 2020Updated 5 years ago