Non-physical species schema

TCKDB backend app schemas non-physical species (np_species) module

class tckdb.backend.app.schemas.np_species.NonPhysicalSpecies(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties to return to client

class tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesBase(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

A NonPhysicalSpeciesBase class (shared properties)

classmethod approved_validator(value, values)

NonPhysicalSpecies.approved validator

classmethod assign_timestamp(value)

NonPhysicalSpecies.timestamp validator

classmethod check_reviewer_flags(value)

NonPhysicalSpecies.reviewer_flags validator

classmethod chirality_validator(value, values)

NonPhysicalSpecies.chirality validator

classmethod conformation_method_validator(value, values)

NonPhysicalSpecies.conformation_method validator

classmethod coordinates_validator(value, values)

NonPhysicalSpecies.coordinates validator

classmethod fragment_orientation_validator(value, values)

NonPhysicalSpecies.fragment_orientation validator

classmethod fragments_validator(value, values)

NonPhysicalSpecies.fragments validator

classmethod freq_path_validator(value, values)

NonPhysicalSpecies.freq_path validator

classmethod global_min_geometry_validator(value, values)

NonPhysicalSpecies.global_min_geometry validator

classmethod graph_validator(value, values)

NonPhysicalSpecies.graph validator Also used to populate SMILES, InChI, InChI Key, adjlist

classmethod inchi_key_validator(value, values)

NonPhysicalSpecies.inchi_key validator

classmethod inchi_validator(value, values)

NonPhysicalSpecies.inchi validator

classmethod irc_paths_validator(value, values)

NonPhysicalSpecies.irc_paths validator

classmethod irc_trajectories_validator(value, values)

NonPhysicalSpecies.irc_trajectories validator

classmethod opt_path_validator(value, values)

NonPhysicalSpecies.opt_path validator

classmethod retracted_validator(value, values)

NonPhysicalSpecies.retracted validator

classmethod reviewed_validator(value, values)

NonPhysicalSpecies.reviewed validator

classmethod smiles_validator(value, values)

NonPhysicalSpecies.smiles validator

classmethod unconverged_jobs_validator(value, values)

NonPhysicalSpecies.unconverged_jobs validator

class tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesCreate(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

Create a NonPhysicalSpecies item: Properties to receive on item creation

class tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesInDB(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties stored in DB

class tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesInDBBase(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None, id: int)

Properties shared by models stored in DB

class tckdb.backend.app.schemas.np_species.NonPhysicalSpeciesUpdate(*, label: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, timestamp: tckdb.backend.app.schemas.np_species.ConstrainedFloatValue = None, retracted: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, reviewed: bool = None, approved: bool = None, charge: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, multiplicity: tckdb.backend.app.schemas.np_species.ConstrainedIntValue, smiles: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, inchi_key: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, graph: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, electronic_state: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = 'X', coordinates: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]], fragments: List[List[tckdb.backend.app.schemas.np_species.ConstrainedIntValue]] = None, fragment_orientation: List[Dict[str, Union[float, List[float]]]] = None, chirality: Dict[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, conformation_method: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, is_well: bool, is_global_min: bool = None, global_min_geometry: Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]] = None, is_ts: bool = False, irc_trajectories: List[List[Dict[str, Union[Tuple[Tuple[float, float, float], ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, ...], Tuple[tckdb.backend.app.schemas.np_species.ConstrainedStrValue, ...]]]]] = None, opt_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, freq_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, scan_paths: Dict[Tuple[Tuple[tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue, tckdb.backend.app.schemas.np_species.ConstrainedIntValue], ...], tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, irc_paths: List[tckdb.backend.app.schemas.np_species.ConstrainedStrValue] = None, sp_path: tckdb.backend.app.schemas.np_species.ConstrainedStrValue = None, unconverged_jobs: List[Dict[str, str]] = None, extras: Dict[str, Any] = None, reviewer_flags: Dict[str, str] = None)

Update a NonPhysicalSpecies item: Properties to receive on item update