Index

A

add_solution() (in module ord_schema.macros.workups) allow_reaction_smiles_only (ord_schema.validations.ValidationOptions attribute) apply_cross_reference_substitutions() (in module ord_schema.updates)

apply_reaction_updates() (in module ord_schema.updates) assign_dataset_id() (in module ord_schema.updates) assign_id_substitutions() (in module ord_schema.updates)

B

BINARY (ord_schema.message_helpers.MessageFormat attribute) BINPB (ord_schema.message_helpers.MessageFormat attribute)

brine() (in module ord_schema.macros.solutions) build_compound() (in module ord_schema.message_helpers) build_data() (in module ord_schema.message_helpers)

C

canonicalize_smiles() (in module ord_schema.resolvers) check_compound_identifiers() (in module ord_schema.message_helpers) check_type_and_details() (in module ord_schema.validations)

check_value_and_units() (in module ord_schema.validations) compute_solute_quantity() (in module ord_schema.units) convert() (ord_schema.units.UnitResolver method) create_message() (in module ord_schema.message_helpers)

D

DatasetCrossRefState (class in ord_schema.validations) defined_ids (ord_schema.validations.DatasetCrossRefState attribute)

drying_agent() (in module ord_schema.macros.workups) duplicate_count (ord_schema.validations.DatasetCrossRefState attribute)

E

emit_warnings() (ord_schema.validations.DatasetCrossRefState method) ensure_float_nonnegative() (in module ord_schema.validations)

ensure_float_range() (in module ord_schema.validations) errors (ord_schema.validations.ValidationOutput attribute) extend() (ord_schema.validations.ValidationOutput method)

F

filtration() (in module ord_schema.macros.workups) find_submessages() (in module ord_schema.message_helpers)

format_message() (in module ord_schema.units) FrozenMessage (class in ord_schema.frozen_message)

G

generate_dataset() (in module ord_schema.templating) get_compound_identifier() (in module ord_schema.message_helpers) get_compound_molblock() (in module ord_schema.message_helpers) get_compound_name() (in module ord_schema.message_helpers)

get_compound_smiles() (in module ord_schema.message_helpers) get_logger() (in module ord_schema.logging) get_product_yield() (in module ord_schema.message_helpers) get_reaction_smiles() (in module ord_schema.message_helpers) get_referenced_reaction_ids() (in module ord_schema.validations)

H

has_atom_mapping() (in module ord_schema.validations)

has_transition_metal() (in module ord_schema.message_helpers)

I

id_filename() (in module ord_schema.message_helpers) is_empty() (in module ord_schema.validations) is_transition_metal() (in module ord_schema.message_helpers)

is_url() (in module ord_schema.validations) is_valid_dataset_id() (in module ord_schema.validations) is_valid_orcid() (in module ord_schema.validations) is_valid_reaction_id() (in module ord_schema.validations)

J

JSON (ord_schema.message_helpers.MessageFormat attribute)

L

load_message() (in module ord_schema.message_helpers)

load_spreadsheet() (in module ord_schema.templating)

M

merge() (ord_schema.validations.DatasetCrossRefState method) message_to_row() (in module ord_schema.message_helpers) MessageFormat (class in ord_schema.message_helpers) messages_to_dataframe() (in module ord_schema.message_helpers) module ord_schema ord_schema.frozen_message ord_schema.logging ord_schema.macros ord_schema.macros.solutions ord_schema.macros.workups ord_schema.message_helpers ord_schema.resolvers ord_schema.templating ord_schema.units ord_schema.updates ord_schema.validations

mol_from_compound() (in module ord_schema.message_helpers) molblock_from_compound() (in module ord_schema.message_helpers)

N

name_resolve() (in module ord_schema.resolvers)

O

observe() (ord_schema.validations.DatasetCrossRefState method) ord_schema module ord_schema.frozen_message module ord_schema.logging module ord_schema.macros module ord_schema.macros.solutions module ord_schema.macros.workups module

ord_schema.message_helpers module ord_schema.resolvers module ord_schema.templating module ord_schema.units module ord_schema.updates module ord_schema.validations module

P

parse_doi() (in module ord_schema.message_helpers)

PBTXT (ord_schema.message_helpers.MessageFormat attribute)

R

reaction_from_smiles() (in module ord_schema.message_helpers) reaction_has_internal_standard() (in module ord_schema.validations) reaction_has_limiting_component() (in module ord_schema.validations) reaction_needs_internal_standard() (in module ord_schema.validations) read_spreadsheet() (in module ord_schema.templating) referenced_ids (ord_schema.validations.DatasetCrossRefState attribute)

require_provenance (ord_schema.validations.ValidationOptions attribute) resolve() (ord_schema.units.UnitResolver method) resolve_input() (in module ord_schema.resolvers) resolve_name() (in module ord_schema.resolvers) resolve_names() (in module ord_schema.resolvers) resolve_unit() (ord_schema.units.UnitResolver method) rotovap() (in module ord_schema.macros.workups)

S

safe_update() (in module ord_schema.message_helpers) save_message() (in module ord_schema.message_helpers) self_reference_count (ord_schema.validations.DatasetCrossRefState attribute) separate_phases() (in module ord_schema.macros.workups) set_compound_identifier() (in module ord_schema.message_helpers) set_compound_molblock() (in module ord_schema.message_helpers) set_compound_name() (in module ord_schema.message_helpers)

set_compound_smiles() (in module ord_schema.message_helpers) set_dative_bonds() (in module ord_schema.message_helpers) set_solute_moles() (in module ord_schema.message_helpers) silence_rdkit_logs() (in module ord_schema.logging) simple_solution() (in module ord_schema.macros.solutions) skip_validation() (in module ord_schema.validations) smiles_from_compound() (in module ord_schema.message_helpers)

T

TXTPB (ord_schema.message_helpers.MessageFormat attribute)

U

UnitResolver (class in ord_schema.units)

update_dataset() (in module ord_schema.updates) update_parquet_dataset() (in module ord_schema.updates)

V

validate_amount() (in module ord_schema.validations) validate_analysis() (in module ord_schema.validations) validate_compound() (in module ord_schema.validations) validate_compound_identifier() (in module ord_schema.validations) validate_compound_preparation() (in module ord_schema.validations) validate_crude_component() (in module ord_schema.validations) validate_data() (in module ord_schema.validations) validate_dataset() (in module ord_schema.validations) validate_dataset_example() (in module ord_schema.validations) validate_dataset_streaming() (in module ord_schema.validations) validate_datasets() (in module ord_schema.validations) validate_date_time() (in module ord_schema.validations) validate_electrochemistry_conditions() (in module ord_schema.validations) validate_float_value() (in module ord_schema.validations) validate_ids (ord_schema.validations.ValidationOptions attribute) validate_illumination_conditions() (in module ord_schema.validations) validate_mass_spec_measurement_type() (in module ord_schema.validations) validate_message() (in module ord_schema.validations) validate_percentage() (in module ord_schema.validations)

validate_person() (in module ord_schema.validations) validate_product_compound() (in module ord_schema.validations) validate_product_measurement() (in module ord_schema.validations) validate_reaction() (in module ord_schema.validations) validate_reaction_conditions() (in module ord_schema.validations) validate_reaction_identifier() (in module ord_schema.validations) validate_reaction_input() (in module ord_schema.validations) validate_reaction_outcome() (in module ord_schema.validations) validate_reaction_provenance() (in module ord_schema.validations) validate_reaction_smiles() (in module ord_schema.message_helpers) validate_reaction_workup() (in module ord_schema.validations) validate_record_event() (in module ord_schema.validations) validate_stirring_rate() (in module ord_schema.validations) validate_temperature() (in module ord_schema.validations) validate_unit() (in module ord_schema.validations) ValidationError ValidationOptions (class in ord_schema.validations) ValidationOutput (class in ord_schema.validations) ValidationWarning

W

warnings (ord_schema.validations.ValidationOutput attribute)

write_dataset() (in module ord_schema.message_helpers) write_message() (in module ord_schema.message_helpers)