Index

Symbols

--base-url lcmd-db command line option --cache-dir lcmd-db command line option --entity-type lcmd-db-schema command line option --entity-types lcmd-db-stubs-generate command line option --force lcmd-db-download command line option --format lcmd-db-download command line option

--include lcmd-db-download command line option --output-dir lcmd-db-stubs-generate command line option --version lcmd-db command line option -f lcmd-db-download command line option -o lcmd-db-stubs-generate command line option

_

__init__() (Dataset method)

A

ADDITIVE (ParticipantRole attribute) as_dataset() (SubsetData method) assemble() (AssemblyTemplate method) assemble_batch() (AssemblyTemplate method)

assembly_templates (SubsetData property) AssemblyError AssemblyResult (class in lcmd_db) AssemblyTemplate (class in lcmd_db) AssemblyTemplateInfo (class in lcmd_db)

B

BOOLEAN (PropertyDataType attribute)

C

CATALYST (ParticipantRole attribute) clear_cache() (in module lcmd_db) CO_CATALYST (ParticipantRole attribute)

columns (Dataset property) convert() (in module lcmd_db.adapters.ase) CSV (DataFormat attribute)

D

DataFormat (class in lcmd_db) dataframes (SubsetData property) Dataset (class in lcmd_db)

DatasetNotFoundError df (Dataset property) DownloadError

E

EntityMetadata (class in lcmd_db.types)

EntityType (class in lcmd_db)

F

filter() (Dataset method) FLOAT (PropertyDataType attribute) Fragment (class in lcmd_db)

FragmentDataset (class in lcmd_db) FRAGMENTS (EntityType attribute) FType (in module lcmd_db.types)

I

INTEGER (PropertyDataType attribute)

INTERMEDIATE (ParticipantRole attribute)

J

JSON (DataFormat attribute)

L

label (Participant attribute) lazy (Dataset property) lcmd-db command line option --base-url --cache-dir --version lcmd-db-cache-clear command line option SUBSET lcmd-db-download command line option --force --format --include -f SUBSET

lcmd-db-schema command line option --entity-type SUBSET lcmd-db-stubs-generate command line option --entity-types --output-dir -o SUBSET lcmd_db.adapters.ase module lcmd_db.types.Value (built-in variable) LCMDError load_dataset() (in module lcmd_db)

M

module lcmd_db.adapters.ase Molecule (class in lcmd_db)

molecule (Participant attribute) MoleculeDataset (class in lcmd_db) MOLECULES (EntityType attribute)

P

PARQUET (DataFormat attribute) Participant (class in lcmd_db) ParticipantRole (class in lcmd_db) PRODUCT (ParticipantRole attribute)

properties (Dataset property) Properties (in module lcmd_db.types) PropertyDataType (class in lcmd_db) PropertyInfo (class in lcmd_db)

R

REACTANT (ParticipantRole attribute) Reaction (class in lcmd_db)

ReactionDataset (class in lcmd_db) REACTIONS (EntityType attribute) role (Participant attribute)

S

save_script() (AssemblyTemplate method) schema() (in module lcmd_db) SchemaError select() (Dataset method) Settings (class in lcmd_db.settings) SlotInfo (class in lcmd_db) SOLVENT (ParticipantRole attribute) step_from (Participant attribute) step_to (Participant attribute)

STRING (PropertyDataType attribute) SUBSET lcmd-db-cache-clear command line option lcmd-db-download command line option lcmd-db-schema command line option lcmd-db-stubs-generate command line option SubsetData (class in lcmd_db) SubsetMetadata (class in lcmd_db) SUBSTRATE (ParticipantRole attribute)

T

to_ase() (Dataset method) to_pandas() (Dataset method) to_polars() (Dataset method)

train_test_split() (Dataset method) TRANSITION_STATE (ParticipantRole attribute) TSV (DataFormat attribute)

X

XLSX (DataFormat attribute)