cagey.queries

Database queries.

Functions

aldehyde_peaks_df	Return a DataFrame of aldehyde peaks.
create_tables	Create the tables in the database.
imine_peaks_df	Return a DataFrame of imine peaks.
insert_mass_spectrum	Insert a mass spectrum into the database.
insert_mass_spectrum_topology_assignments	Insert mass spectrum topology assignments into the database.
insert_nmr_spectrum	Insert an NMR spectrum into the database.
insert_precursors	Insert precursors into the database.
insert_reactions	Insert reactions into the database.
insert_turbidity	Insert turbidity data into the database.
mass_spectrum_peaks	Get the mass spectrum peaks for a reaction.
mass_spectrum_peaks_df	Return a DataFrame of mass spectrum peaks.
mass_spectrum_topology_assignments_df	Return a DataFrame of mass spectrum topology assignments.
precursors_df	Return a DataFrame of precursors.
reaction_precursors	Get the precursors for a set of reactions.
reactions_df	Return a DataFrame of reactions.
turbidity_dissolved_references_df	Return a DataFrame of turbidity dissolved references.
turbidity_measurements_df	Return a DataFrame of turbidity measurements.
turbidity_states_df	Return a DataFrame of turbidity states.

Exceptions

CreateTablesError	Raised when the tables cannot be created.
InsertMassSpectrumError	Raised when a mass spectrum cannot be inserted.
InsertNmrSpectrumError	Raised when an NMR spectrum cannot be inserted.