Atom Mappings#
Tools for mapping atoms in one molecule to those in another. Used to generate efficient ligand networks.
Abstract Base Class
Suggest atom mappings between two |
Implementations
Wraps the MCS atom mapper from Lomap. |
|
Suggest atom mappings with the Perses atom mapper. |
Data Types
Container for an atom mapping between two small molecule components. |
Atom Map Scorers#
Scoring functions for a mapping between ligands. These are used as objective functions for Network Planners.
Lomap Scorers#
Scorers implemented by the LOMAP package.
The default score function from Lomap2 |
|
Maximum command substructure rule |
|
Minimum number of common atoms rule |
|
A score on the elemental changes happening in the mapping |
|
Score calculated as: |
|
Checks if a sulfonamide appears and disallow this. |
|
Checks if a heterocycle is formed from a -H |
|
Penalises having a non-mapped ring atoms become a non-ring |
|
Checks if mapping alters a ring size |
Perses Scorers#
Scorers implemented by the Perses package.
Score an atom mapping with the default Perses score function. |