Index

A

all_bond_lengths() (robocrys.featurize.adapter.FeaturizerAdapter method) angles (robocrys.adapter.BaseAdapter property) average_anion_coordination_number (robocrys.featurize.adapter.FeaturizerAdapter property)

average_cation_coordination_number (robocrys.featurize.adapter.FeaturizerAdapter property) average_coordination_number (robocrys.featurize.adapter.FeaturizerAdapter property) average_corner_sharing_octahedral_tilt_angle (robocrys.featurize.adapter.FeaturizerAdapter property)

B

BaseAdapter (class in robocrys.adapter)

C

citations() (robocrys.featurize.featurizer.RobocrysFeaturizer method) common_formulas (in module robocrys.util) component_dimensionalities (robocrys.featurize.adapter.FeaturizerAdapter property) component_makeup (robocrys.adapter.BaseAdapter property) ComponentDetails (class in robocrys.describe.adapter) ComponentGroup (class in robocrys.describe.adapter) components (robocrys.adapter.BaseAdapter property) (robocrys.describe.adapter.ComponentGroup attribute) components_are_isomorphic() (in module robocrys.condense.component) components_are_vdw_heterostructure() (in module robocrys.condense.component) condense_structure() (robocrys.condense.condenser.StructureCondenser method) (robocrys.StructureCondenser method) connected_geometries (in module robocrys.util) connectivity (robocrys.describe.adapter.NextNeighborSiteDetails attribute)

contains_connected_geometry() (robocrys.featurize.adapter.FeaturizerAdapter method) contains_corner_sharing_polyhedra (robocrys.featurize.adapter.FeaturizerAdapter property) contains_edge_sharing_polyhedra (robocrys.featurize.adapter.FeaturizerAdapter property) contains_face_sharing_polyhedra (robocrys.featurize.adapter.FeaturizerAdapter property) contains_geometry_type() (robocrys.featurize.adapter.FeaturizerAdapter method) contains_molecule() (robocrys.featurize.adapter.FeaturizerAdapter method) contains_named_molecule (robocrys.featurize.adapter.FeaturizerAdapter property) contains_polyhedra (robocrys.featurize.adapter.FeaturizerAdapter property) count (robocrys.describe.adapter.ComponentDetails attribute) (robocrys.describe.adapter.ComponentGroup attribute) (robocrys.describe.adapter.NeighborSiteDetails attribute) (robocrys.describe.adapter.NextNeighborSiteDetails attribute) (robocrys.describe.adapter.SiteGroup attribute) crystal_system (robocrys.adapter.BaseAdapter property)

D

defaultdict_to_dict() (in module robocrys.util) describe() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) DescriptionAdapter (class in robocrys.describe.adapter)

dimensionality (robocrys.adapter.BaseAdapter property) (robocrys.describe.adapter.ComponentDetails attribute) (robocrys.describe.adapter.ComponentGroup attribute) dimensionality_to_shape (in module robocrys.util) distances (robocrys.adapter.BaseAdapter property)

E

element (robocrys.describe.adapter.NeighborSiteDetails attribute) (robocrys.describe.adapter.NextNeighborSiteDetails attribute) (robocrys.describe.adapter.SiteGroup attribute)

elements (robocrys.adapter.BaseAdapter attribute) equivalent_sites (robocrys.condense.site.SiteAnalyzer attribute)

F

feature_labels() (robocrys.featurize.featurizer.RobocrysFeaturizer method) featurize() (robocrys.featurize.featurizer.RobocrysFeaturizer method) FeaturizerAdapter (class in robocrys.featurize.adapter) filter_molecular_components() (in module robocrys.condense.component) formula (robocrys.adapter.BaseAdapter property) (robocrys.describe.adapter.ComponentDetails attribute) (robocrys.describe.adapter.ComponentGroup attribute)

frac_site_geometry() (robocrys.featurize.adapter.FeaturizerAdapter method) frac_sites_n_coordinate() (robocrys.featurize.adapter.FeaturizerAdapter method) frac_sites_polyhedra (robocrys.featurize.adapter.FeaturizerAdapter property)

G

geometries_match() (in module robocrys.condense.site) geometry (robocrys.describe.adapter.NextNeighborSiteDetails attribute) geometry_to_polyhedra (in module robocrys.util) get_aflow_matches() (robocrys.condense.mineral.MineralMatcher method) get_all_bond_distance_summaries() (robocrys.condense.site.SiteAnalyzer method) get_all_component_descriptions() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_all_connectivity_angle_summaries() (robocrys.condense.site.SiteAnalyzer method) get_all_nnn_distance_summaries() (robocrys.condense.site.SiteAnalyzer method) get_all_site_summaries() (robocrys.condense.site.SiteAnalyzer method) get_angle_details() (robocrys.adapter.BaseAdapter method) get_best_mineral_name() (robocrys.condense.mineral.MineralMatcher method) get_bond_distance_summary() (robocrys.condense.site.SiteAnalyzer method) get_bond_length_description() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_component_description() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_component_details() (robocrys.describe.adapter.DescriptionAdapter method) get_component_formula() (in module robocrys.condense.component) get_component_formula_and_factor() (in module robocrys.condense.component) get_component_groups() (robocrys.describe.adapter.DescriptionAdapter method) get_component_makeup_summary() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_component_site_groups() (robocrys.describe.adapter.DescriptionAdapter method) get_connectivity_angle_summary() (robocrys.condense.site.SiteAnalyzer method) get_distance_details() (robocrys.adapter.BaseAdapter method) get_el() (in module robocrys.util) get_fingerprint_distance() (in module robocrys.condense.fingerprint)

get_fingerprint_matches() (robocrys.condense.mineral.MineralMatcher method) get_formatted_el() (in module robocrys.util) get_formula_from_components() (in module robocrys.condense.component) get_formula_inequiv_components() (in module robocrys.condense.component) get_inequivalent_site_indices() (robocrys.condense.site.SiteAnalyzer method) get_mineral_description() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_mineral_name() (in module robocrys.describe.describer) get_name_from_molecule_graph() (robocrys.condense.molecule.MoleculeNamer method) get_name_from_pubchem() (robocrys.condense.molecule.MoleculeNamer method) get_nearest_neighbor_details() (robocrys.describe.adapter.DescriptionAdapter method) get_nearest_neighbors() (robocrys.condense.site.SiteAnalyzer method) get_next_nearest_neighbor_details() (robocrys.describe.adapter.DescriptionAdapter method) get_next_nearest_neighbors() (robocrys.condense.site.SiteAnalyzer method) get_nnn_distance_summary() (robocrys.condense.site.SiteAnalyzer method) get_octahedral_tilt_description() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_reconstructed_structure() (in module robocrys.condense.component) get_site_description() (robocrys.describe.describer.StructureDescriber method) (robocrys.StructureDescriber method) get_site_fingerprints() (in module robocrys.condense.fingerprint) get_site_geometry() (robocrys.condense.site.SiteAnalyzer method) get_site_summary() (robocrys.condense.site.SiteAnalyzer method) get_structure_fingerprint() (in module robocrys.condense.fingerprint) get_structure_inequiv_components() (in module robocrys.condense.component) get_sym_inequiv_components() (in module robocrys.condense.component) get_sym_label() (robocrys.describe.adapter.DescriptionAdapter method) get_vdw_heterostructure_information() (in module robocrys.condense.component)

H

htmlify_spacegroup() (in module robocrys.util)

I

implementors() (robocrys.featurize.featurizer.RobocrysFeaturizer method) index (robocrys.describe.adapter.ComponentDetails attribute) is_dimensionality() (robocrys.featurize.adapter.FeaturizerAdapter method)

is_intercalated (robocrys.featurize.adapter.FeaturizerAdapter property) is_interpenetrated (robocrys.featurize.adapter.FeaturizerAdapter property) is_vdw_heterostructure (robocrys.adapter.BaseAdapter property)

L

load_condensed_structure_json() (in module robocrys.util)

M

main() (in module robocrys.cli) mineral (robocrys.adapter.BaseAdapter property) MineralMatcher (class in robocrys.condense.mineral) module robocrys robocrys.adapter robocrys.cli robocrys.condense robocrys.condense.component robocrys.condense.condenser robocrys.condense.fingerprint robocrys.condense.mineral robocrys.condense.molecule robocrys.condense.site robocrys.describe robocrys.describe.adapter robocrys.describe.describer robocrys.featurize robocrys.featurize.adapter robocrys.featurize.featurizer robocrys.util

molecule_graph_to_smiles() (robocrys.condense.molecule.MoleculeNamer static method) molecule_name (robocrys.describe.adapter.ComponentDetails attribute) (robocrys.describe.adapter.ComponentGroup attribute) MoleculeNamer (class in robocrys.condense.molecule)

N

name_sources (robocrys.condense.molecule.MoleculeNamer attribute) NeighborSiteDetails (class in robocrys.describe.adapter) NextNeighborSiteDetails (class in robocrys.describe.adapter)

nn_summaries_match() (in module robocrys.condense.site) nnn_summaries_match() (in module robocrys.condense.site) nsites (robocrys.describe.adapter.ComponentDetails attribute) (robocrys.describe.adapter.ComponentGroup attribute)

O

orientation (robocrys.describe.adapter.ComponentDetails attribute)

P

poly_formula (robocrys.describe.adapter.NextNeighborSiteDetails attribute)

R

robocrys module robocrys.adapter module robocrys.cli module robocrys.condense module robocrys.condense.component module robocrys.condense.condenser module robocrys.condense.fingerprint module robocrys.condense.mineral module robocrys.condense.molecule module

robocrys.condense.site module robocrys.describe module robocrys.describe.adapter module robocrys.describe.describer module robocrys.featurize module robocrys.featurize.adapter module robocrys.featurize.featurizer module robocrys.util module RobocrysFeaturizer (class in robocrys.featurize.featurizer) robocrystallographer() (in module robocrys.cli)

S

SiteAnalyzer (class in robocrys.condense.site) SiteGroup (class in robocrys.describe.adapter) sites (robocrys.adapter.BaseAdapter property) (robocrys.describe.adapter.NeighborSiteDetails attribute) (robocrys.describe.adapter.NextNeighborSiteDetails attribute) (robocrys.describe.adapter.SiteGroup attribute) spg_symbol (robocrys.adapter.BaseAdapter property) StructureCondenser (class in robocrys) (class in robocrys.condense.condenser)

StructureDescriber (class in robocrys) (class in robocrys.describe.describer) superscript_number() (in module robocrys.util) sym_label (robocrys.describe.adapter.NeighborSiteDetails attribute) (robocrys.describe.adapter.NextNeighborSiteDetails attribute) sym_labels (robocrys.describe.adapter.DescriptionAdapter attribute) symmetry_labels (robocrys.condense.site.SiteAnalyzer attribute)

U

unicodeify_spacegroup() (in module robocrys.util)

use_iupac_ordering (robocrys.describe.adapter.DescriptionAdapter attribute)