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fegrow-feedstock Public
Forked from conda-forge/fegrow-feedstockA conda-smithy repository for fegrow.
BSD 3-Clause "New" or "Revised" License UpdatedAug 4, 2024 -
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pyDockingOrg Public
Rewritten version of Matteo Ferla's unofficial python API to SmallWorld
Python Apache License 2.0 UpdatedFeb 6, 2024 -
Protein-ligand-openmm-workflow Public
Forked from BenCree/Protein-ligand-openmm-workflowWorkflow for an MD simulation of a protein-ligand complex in water with openmm
Jupyter Notebook UpdatedAug 1, 2023 -
QUBEKit Public
Forked from qubekit/QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
Python MIT License UpdatedJun 12, 2023 -
ties20-feedstock Public
Forked from conda-forge/ties20-feedstockA conda-smithy repository for ties20.
BSD 3-Clause "New" or "Revised" License UpdatedApr 26, 2023 -
ties_md-feedstock Public
Forked from conda-forge/ties_md-feedstockA conda-smithy repository for ties_md.
BSD 3-Clause "New" or "Revised" License UpdatedApr 5, 2023 -
protein-ligand-benchmark Public
Forked from openforcefield/protein-ligand-benchmarkProtein-Ligand Benchmark Dataset for Free Energy Calculations
Python MIT License UpdatedFeb 7, 2023 -
Python_SmallWorld_API Public
Forked from matteoferla/Python_SmallWorld_APIAn (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
Python MIT License UpdatedDec 25, 2022 -
openff-toolkit Public
Forked from openforcefield/openff-toolkitThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Python MIT License UpdatedNov 29, 2022 -
staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 21, 2022 -
TIES_MD Public
Forked from UCL-CCS/TIES_MDPython package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Python GNU Lesser General Public License v3.0 UpdatedJun 1, 2022 -
Sire Public
Forked from michellab/SireSire Molecular Simulations Framework
C++ GNU General Public License v2.0 UpdatedMay 17, 2022 -
fegrow-case-sarscov2-3toR Public
RBFE input files for the reproduction of the study case sarscov2-3toR in rgroup package.
Python UpdatedMay 10, 2022 -
somd-rbfe-protocol Public
Up to date protocol for preparing and running RBFE simulations (Cole's group)
Jupyter Notebook UpdatedApr 21, 2022 -
pymol-mdanalysis Public
Forked from schrodinger/pymol-open-sourceExploratory PyMOL-MDAnalysis molecular visualization system.
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radical.saga Public
Forked from radical-cybertools/radical.sagaA Light-Weight Access Layer for Distributed Computing Infrastructure and Reference Implementation of the SAGA Python Language Bindings.
Python Other UpdatedFeb 2, 2022 -
QUBE-SOMD-paper Public
Forked from cole-group/QUBE-SOMD-paperJupyter Notebook MIT License UpdatedDec 13, 2021 -
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openmm-ml Public
Forked from jthorton/openmm-mlHigh level API for using machine learning models in OpenMM simulations
Python Other UpdatedSep 10, 2021 -
fesetup Public
Forked from CCPBioSim/fesetupA tool for setting up free energy simulations.
Python GNU General Public License v2.0 UpdatedAug 17, 2021 -
forcebalance Public
Forked from leeping/forcebalanceSystematic force field optimization.
Python Other UpdatedMay 28, 2021 -
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mdanalysis Public
Forked from MDAnalysis/mdanalysisMDAnalysis is a Python library to analyze molecular dynamics trajectories.
Python Other UpdatedJul 15, 2020 -
freesasa-python Public
Forked from freesasa/freesasa-pythonFreeSASA Python Module
Python MIT License UpdatedMar 25, 2020