Ligand Network Tools#
Ligand Network#
A network of mutations between ligands.
A directed graph connecting many ligands according to their atom mapping |
Network Planners#
Functions that build a LigandNetwork
from a collection of SmallMoleculeComponents
by optimizing over a scoring function.
Plan a radial network with all ligands connected to a central node. |
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Plan a network with all possible proposed mappings. |
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Plan a network with as few edges as possible with maximum total score |
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Plan a network with a specified amount of redundancy for each node |
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Generate a LigandNetwork according to Lomap's network creation rules |
Network Loaders#
Functions to load a LigandNetwork
from equivalent classes in other packages, or to specify one by hand.
Generate a |
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Generate a |
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Load a |
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Load a |