API docs

API Contents:

• kartograf.atom_mapper
  • KartografAtomMapper
    • KartografAtomMapper.atom_map_hydrogens
    • KartografAtomMapper.atom_max_distance
    • KartografAtomMapper.map_exact_ring_matches_only
    • KartografAtomMapper.map_hydrogens_on_hydrogens_only
    • KartografAtomMapper.mapping_algorithm
    • KartografAtomMapper.suggest_mapping_from_rdmols()
    • KartografAtomMapper.suggest_mappings()
  • calculate_edge_weight()
  • mapping_algorithm
    • mapping_algorithm.linear_sum_assignment
    • mapping_algorithm.minimal_spanning_tree
  • vector_eucledean_dist()
• kartograf.filters
  • kartograf.filters.element_change
    • filter_atoms_h_only_h_mapped()
    • filter_element_changes()
    • filter_hybridization_changes()
  • kartograf.filters.ring_changes
    • filter_fused_ring_changes()
    • filter_hybridization_rings()
    • filter_ringbreak_changes()
    • filter_ringsize_changes()
    • filter_whole_rings_only()
• kartograf.atom_mapping_scorer
• kartograf.mapping_metrics
  • kartograf.mapping_metrics.metric_mapping_rmsd
    • MappingRMSDScorer
      • MappingRMSDScorer.get_rmsd()
      • MappingRMSDScorer.get_rmsd_p()
      • MappingRMSDScorer.get_score()
  • kartograf.mapping_metrics.metric_shape_difference
    • MappingShapeMismatchScorer
    • MappingShapeOverlapScorer
  • kartograf.mapping_metrics.metric_volume_ratio
    • MappingRatioMappedAtomsScorer
      • MappingRatioMappedAtomsScorer.get_score()
    • MappingVolumeRatioScorer
      • MappingVolumeRatioScorer.get_score()
      • MappingVolumeRatioScorer.get_volume_ratio()
  • kartograf.mapping_metrics.metrics_mapping_comparisons
    • jaccard_score()
• kartograf.atom_aligner
  • align_mol_shape()
  • align_mol_skeletons()
• kartograf.utils
  • kartograf.utils.mapping_visualization_widget
    • display_mappings_3d()
  • kartograf.utils.optional_imports
    • requires_package()