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44 lines
1.5 KiB
Python
44 lines
1.5 KiB
Python
"""Plugins for the ``fetch`` command"""
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from openfecli.fetching import URLFetcher, PkgResourceFetcher
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_EXAMPLE_NB_BASE = ("https://raw.githubusercontent.com/"
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"OpenFreeEnergy/ExampleNotebooks/main/")
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RBFE_SHOWCASE = URLFetcher(
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resources=[
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(_EXAMPLE_NB_BASE + "openmm_rbfe/inputs/", "181L_mod_capped_protonated.pdb"),
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(_EXAMPLE_NB_BASE + "openmm_rbfe/inputs/", "Jnk1_ligands.sdf"),
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(_EXAMPLE_NB_BASE + "openmm_rbfe/inputs/", "benzene.sdf"),
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(_EXAMPLE_NB_BASE + "openmm_rbfe/inputs/", "ligands.sdf"),
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(_EXAMPLE_NB_BASE + "openmm_rbfe/inputs/", "styrene.sdf"),
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],
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short_name="rbfe-showcase",
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short_help="Inputs needed for the RBFE Showcase Notebook",
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section="hidden",
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requires_ofe=(0, 9, 1),
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).plugin
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RBFE_TUTORIAL = URLFetcher(
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resources=[
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(_EXAMPLE_NB_BASE + "rbfe_tutorial/", "tyk2_ligands.sdf"),
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(_EXAMPLE_NB_BASE + "rbfe_tutorial/", "tyk2_protein.pdb"),
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(_EXAMPLE_NB_BASE + "rbfe_tutorial/", "cli_tutorial.md"),
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(_EXAMPLE_NB_BASE + "rbfe_tutorial/", "python_tutorial.ipynb"),
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],
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short_name="rbfe-tutorial",
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short_help="CLI and Python tutorial on relative binding free energies",
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section="Tutorials",
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requires_ofe=(0, 7, 0),
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).plugin
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RBFE_TUTORIAL_RESULTS = PkgResourceFetcher(
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resources=[
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("openfecli.tests.data", "rbfe_results.tar.gz"),
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],
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short_name="rbfe-tutorial-results",
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short_help="Results package to follow-up the rbfe-tutorial",
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section="Tutorials",
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requires_ofe=(0, 7, 5),
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).plugin
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