lomap_scorers

Functions from LOMAP for scoring atom mappings.

Module Attributes

DEFAULT_ANS_DIFFICULTY

Default difficulty argument for atomic_number_score().

Functions

atomic_number_score	Score an atom mapping by the elemental changes it specifies.
default_lomap_score	Score an atom mapping with the default score function from Lomap2.
ecr_score	Score an atom mapping with the EleCtrostatic Rule.
heterocycles_score	Penalize an atom mapping if a heterocycle is formed from a hydrogen.
hybridization_score	Score an atom mapping by how much each atom's orbital hybridization changes.
mcsr_score	Score an atom mapping with the Maximum Command Substructure Rule.
mncar_score	Score an atom mapping with the Minimum Number of Common Atoms Rule.
sulfonamides_score	Penalize mappings where a complete sulfonamide group is mutated in or out.
tmcsr_score
transmuting_methyl_into_ring_score	Penalise an atom mapping if a ring is formed from an unmapped atom.
transmuting_ring_sizes_score	Penalise an atom mapping if it alters the size of a ring.