Index

A

align_mol_shape() (in module kartograf.atom_aligner) align_mol_skeletons() (in module kartograf.atom_aligner)

atom_map_hydrogens (kartograf.atom_mapper.KartografAtomMapper attribute) atom_max_distance (kartograf.atom_mapper.KartografAtomMapper attribute)

F

filter_atoms_h_only_h_mapped() (in module kartograf.filters.element_change) filter_element_changes() (in module kartograf.filters.element_change) filter_fused_ring_changes() (in module kartograf.filters.ring_changes) filter_hybridization_changes() (in module kartograf.filters.element_change)

filter_hybridization_rings() (in module kartograf.filters.ring_changes) filter_ringbreak_changes() (in module kartograf.filters.ring_changes) filter_ringsize_changes() (in module kartograf.filters.ring_changes) filter_whole_rings_only() (in module kartograf.filters.ring_changes)

G

get_rmsd() (kartograf.mapping_metrics.metric_mapping_rmsd.MappingRMSDScorer method) get_rmsd_p() (kartograf.mapping_metrics.metric_mapping_rmsd.MappingRMSDScorer method) get_score() (kartograf.mapping_metrics.metric_mapping_rmsd.MappingRMSDScorer method) (kartograf.mapping_metrics.metric_volume_ratio.MappingRatioMappedAtomsScorer method) (kartograf.mapping_metrics.metric_volume_ratio.MappingVolumeRatioScorer method)

get_volume_ratio() (kartograf.mapping_metrics.metric_volume_ratio.MappingVolumeRatioScorer method)

J

jaccard_score() (in module kartograf.mapping_metrics.metrics_mapping_comparisons)

K

kartograf.atom_aligner module kartograf.atom_mapper module kartograf.filters.element_change module kartograf.filters.ring_changes module kartograf.mapping_metrics module

kartograf.mapping_metrics.metric_mapping_rmsd module kartograf.mapping_metrics.metric_shape_difference module kartograf.mapping_metrics.metric_volume_ratio module kartograf.mapping_metrics.metrics_mapping_comparisons module kartograf.utils.optional_imports module KartografAtomMapper (class in kartograf.atom_mapper)

L

linear_sum_assignment (kartograf.atom_mapper.mapping_algorithm attribute)

M

map_exact_ring_matches_only (kartograf.atom_mapper.KartografAtomMapper property) map_hydrogens_on_hydrogens_only (kartograf.atom_mapper.KartografAtomMapper property) mapping_algorithm (class in kartograf.atom_mapper) (kartograf.atom_mapper.KartografAtomMapper attribute) MappingRatioMappedAtomsScorer (class in kartograf.mapping_metrics.metric_volume_ratio) MappingRMSDScorer (class in kartograf.mapping_metrics.metric_mapping_rmsd) MappingShapeMismatchScorer (class in kartograf.mapping_metrics.metric_shape_difference) MappingShapeOverlapScorer (class in kartograf.mapping_metrics.metric_shape_difference) MappingVolumeRatioScorer (class in kartograf.mapping_metrics.metric_volume_ratio) minimal_spanning_tree (kartograf.atom_mapper.mapping_algorithm attribute)

module kartograf.atom_aligner kartograf.atom_mapper kartograf.filters.element_change kartograf.filters.ring_changes kartograf.mapping_metrics kartograf.mapping_metrics.metric_mapping_rmsd kartograf.mapping_metrics.metric_shape_difference kartograf.mapping_metrics.metric_volume_ratio kartograf.mapping_metrics.metrics_mapping_comparisons kartograf.utils.optional_imports

R

requires_package() (in module kartograf.utils.optional_imports)

S

suggest_mapping_from_rdmols() (kartograf.atom_mapper.KartografAtomMapper method)

suggest_mappings() (kartograf.atom_mapper.KartografAtomMapper method)