Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design rosettacommons.github.io/PyRosetta.notebooks/ Resources Readme License MIT license Activity Custom properties Stars 0 stars Watchers 0 watching Forks 0 forks Report repository Releases No rel...
main .buildkite .github PyRosetta.notebooks database demos docker documentation pyrosetta_scripts rosetta_scripts_scripts source tests tools .benchmark-signature .commit_template.txt .gitignore .gitmodules CITING_ROSETTA.md CLA.md CODE_OF_CONDUCT.md CONTRIBUTING.md LICENSE.PyRosetta.md LICENSE.md READ...
rdkit-pyrosetta-compare: Comparing pose and affinity prediction of ligands from constrained energy minimisation to inspiration fragments Purpose: Compare RDKit and PyRosetta for pose and affinity prediction of ligands calculated by constrained energy minimisation to inspiration fragments to understand if RDKi...
1:https://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/15.05-Ligand-Docking-dask.ipynb[SingleoutputRosettaScriptsTask] 2:https://nbviewer.jupyter.org/github/RosettaCommons/PyRosetta.notebooks/blob/master/notebooks/07.05-Ligand-Docking-pyrosetta.distributed.ipynb[Multiout...
参考1: https://github.com/technosophos/dashing/blob/master/README.md 参考2: http://www.pyrosetta.org/documentation 参考3: http://www.pyrosetta.org/tutorials 前言PyRosetta是Rosetta的重要Python接口,…
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