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split ligand_network page into two first atom mappings and scorers then entire page to ligand networks
55 lines
1.1 KiB
ReStructuredText
55 lines
1.1 KiB
ReStructuredText
Ligand Network Tools
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====================
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.. module:: openfe.setup
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:noindex:
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Ligand Network
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--------------
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A network of mutations between ligands.
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.. autosummary::
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:nosignatures:
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:toctree: generated/
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LigandNetwork
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.. _Ligand Network Planners:
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Network Planners
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~~~~~~~~~~~~~~~~
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.. module:: openfe.setup.ligand_network_planning
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Functions that build a :class:`.LigandNetwork` from a collection of :class:`SmallMoleculeComponents` by optimizing over a `scoring function <Atom Map Scorers>`_.
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.. autosummary::
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:nosignatures:
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:toctree: generated/
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generate_radial_network
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generate_maximal_network
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generate_minimal_spanning_network
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generate_minimal_redundant_network
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generate_lomap_network
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.. _Ligand Network Loaders:
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Network Loaders
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~~~~~~~~~~~~~~~
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Functions to load a :class:`.LigandNetwork` from equivalent classes in other packages, or to specify one by hand.
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.. autosummary::
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:nosignatures:
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:toctree: generated/
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generate_network_from_names
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generate_network_from_indices
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load_orion_network
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load_fepplus_network
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