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Memorial Sloan Kettering Cancer Center
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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 30, 2024 -
gromacs-constantph-apptainer Public
Temporary space for hosting apptainer def files for gromacs constantph
UpdatedMay 31, 2024 -
espaloma_charge-feedstock Public
Forked from conda-forge/espaloma_charge-feedstockA conda-smithy repository for espaloma_charge.
BSD 3-Clause "New" or "Revised" License UpdatedMay 12, 2024 -
asapdiscovery-feedstock Public
Forked from conda-forge/asapdiscovery-feedstockA conda-smithy repository for asapdiscovery.
Shell BSD 3-Clause "New" or "Revised" License UpdatedApr 25, 2024 -
openff-toolkit-feedstock Public
Forked from conda-forge/openff-toolkit-feedstockA conda-smithy repository for openff-toolkit.
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 25, 2024 -
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timemachine Public
Forked from proteneer/timemachineDifferentiate all the things!
Python Other UpdatedMar 20, 2024 -
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openmmtools-feedstock Public
Forked from conda-forge/openmmtools-feedstockA conda-smithy repository for openmmtools.
BSD 3-Clause "New" or "Revised" License UpdatedMar 20, 2023 -
mpiplus-feedstock Public
Forked from conda-forge/mpiplus-feedstockA conda-smithy repository for mpiplus.
BSD 3-Clause "New" or "Revised" License UpdatedMar 20, 2023 -
ec2-github-runner Public
Forked from machulav/ec2-github-runnerOn-demand self-hosted AWS EC2 runner for GitHub Actions
JavaScript MIT License UpdatedFeb 13, 2023 -
gufe Public
Forked from OpenFreeEnergy/gufegrand unified free energy by OpenFE
Python MIT License UpdatedDec 8, 2022 -
tutorial Public
Forked from DjangoGirls/tutorialThis is a tutorial we are using for Django Girls workshops
CSS Other UpdatedJul 2, 2022 -
openmmforcefields Public
Forked from openmm/openmmforcefieldsCHARMM and AMBER forcefields for OpenMM (with small molecule support)
Python Other UpdatedMay 16, 2022 -
openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedNov 16, 2021 -
protein-ligand-benchmark Public
Forked from openforcefield/protein-ligand-benchmarkProtein-Ligand Benchmark Dataset for Free Energy Calculations
Python MIT License UpdatedSep 24, 2021 -
perses-feedstock Public
Forked from conda-forge/perses-feedstockA conda-smithy repository for perses.
BSD 3-Clause "New" or "Revised" License UpdatedAug 3, 2021 -
scikit-learn Public
Forked from scikit-learn/scikit-learnscikit-learn: machine learning in Python
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 13, 2021 -
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:https://open-forcefield-toolkit.readthedocs.io
Jupyter Notebook MIT License UpdatedJun 11, 2021 -
mol-substructure-sandbox Public
Little personal corner to play with substructure perception and hierarchy in molecules
Jupyter Notebook UpdatedMay 25, 2021 -
amber-ff-porting Public
Forked from openforcefield/amber-ff-portingScratch space for porting amber FFs into SMIRNOFF format
Python UpdatedMay 20, 2021 -
experiments-binding-affinity Public
Forked from openkinome/experiments-binding-affinityJupyter Notebook UpdatedApr 7, 2021 -
kinoml Public
Forked from openkinome/kinomlStructure-informed machine learning for kinase modeling
Python MIT License UpdatedApr 7, 2021 -
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mdcli Public
Some tools for the analysis and pre/post-processing of molecular dynamics data.
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kinodata Public
Forked from openkinome/kinodataCollection of scripts / notebooks to reliably select datasets
Jupyter Notebook MIT License UpdatedFeb 18, 2021 -
acpype Public
Forked from alanwilter/acpypeOFFICIAL: AnteChamber PYthon Parser interfacE
Python GNU General Public License v3.0 UpdatedAug 19, 2020 -
statlearn Public
Repository to host python implementations of simple and common methods on Statistical Learning.
Jupyter Notebook MIT License UpdatedJul 6, 2020 -
docker-hugo Public
Forked from jojomi/docker-hugoDocker image for hugo static page generator (https://gohugo.io)
HTML MIT License UpdatedMay 30, 2020 -
yank Public
Forked from choderalab/yankAn open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Python MIT License UpdatedMay 22, 2020