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kartograf Public
Forked from OpenFreeEnergy/kartografThis package contains tools for setting up hybrid-topology FE calculations
Python MIT License UpdatedDec 22, 2024 -
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scikit-mol Public
Forked from EBjerrum/scikit-molscikit-learn classes for molecular vectorization using RDKit
Jupyter Notebook GNU Lesser General Public License v3.0 UpdatedNov 15, 2024 -
konnektor Public
Forked from OpenFreeEnergy/konnektorAlgorithms for various Network Layouts and Tooling for planning FE Calculations
Jupyter Notebook MIT License UpdatedNov 8, 2024 -
IndustryBenchmarks2024 Public
Forked from OpenFreeEnergy/IndustryBenchmarks2024Repository for the 2024 OpenFE industry benchmark efforts
Python MIT License UpdatedOct 21, 2024 -
openmmtools Public
Forked from choderalab/openmmtoolsA batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Python MIT License UpdatedOct 2, 2024 -
ABFE_workflow Public
Forked from bigginlab/ABFE_workflowPython GNU General Public License v3.0 UpdatedMay 6, 2024 -
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pylattica Public
Forked from mcgalcode/pylatticaA simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.
Python Other UpdatedNov 21, 2023 -
kartograf-feedstock Public
Forked from conda-forge/kartograf-feedstockA conda-smithy repository for kartograf.
BSD 3-Clause "New" or "Revised" License UpdatedNov 14, 2023 -
DASH-tree Public
Forked from rinikerlab/DASH-treePartial Charge assignment for Molecular Dynamics
Python MIT License UpdatedMay 26, 2023 -
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedSep 12, 2022 -
qm.md Public
Forked from pultar/qm.mdSource of the homepage qm.md
HTML GNU General Public License v3.0 UpdatedAug 1, 2022 -
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openfreeenergy.github.io Public
Forked from OpenFreeEnergy/openfreeenergy.github.ioHTML UpdatedJun 10, 2022 -
thesis_free_energy_methods Public
This project contains all latex files and repo hooks, that I used to write my PhD dissertation! The template was passed on by generations of PhDs. Thanks to DHahn for passing it to me.
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Ensembler Public
Forked from rinikerlab/Ensemblerfast and easy development of simulation methods and teaching purposes
Python MIT License UpdatedApr 6, 2022 -
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PyGromosTools Public
Forked from rinikerlab/PyGromosToolsThis package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
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reeds Public
Forked from rinikerlab/reedsThis pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
Python MIT License UpdatedMar 31, 2022 -
reffix Public
This is a small repository for my personal bibtex file managment.
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polyHack2021_SBB Public
Here are our results for the SBB challenge on polyHack2021, which made the 3rd Price in the contest! Convenient traveling with SBB to your outdoor activity of choice? Use this tool to get the best …
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vsCNN Public
Forked from rinikerlab/vsCNNA C++ and Python implementation of the volume-scaled common nearest neighbor clustering algorithm
C++ MIT License UpdatedMar 16, 2021 -
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