Database (`rmgpy.data`)¶

General classes¶

Class/Function	Description
`Entry`	An entry in a database
`Database`	A database of entries
`LogicNode`	A node in a database that represents a logical collection of entries
`LogicAnd`	A logical collection of entries, where all entries in the collection must match
`LogicOr`	A logical collection of entries, where any entry in the collection can match
`make_logic_node()`	Create a `LogicNode` based on a string representation

Class	Description
`ThermoDepository`	A depository of all thermodynamics parameters for one or more species
`ThermoLibrary`	A library of curated thermodynamics parameters for one or more species
`ThermoGroups`	A representation of a portion of a database for implementing the Benson group additivity method
`ThermoDatabase`	An entire thermodynamics database, including depositories, libraries, and groups

Class	Description
`DepositoryReaction`	A reaction with kinetics determined from querying a kinetics depository
`LibraryReaction`	A reaction with kinetics determined from querying a kinetics library
`TemplateReaction`	A reaction with kinetics determined from querying a rate rules method
`ReactionRecipe`	A sequence of actions that represent the process of a chemical reaction
`KineticsDepository`	A depository of all kinetics parameters for one or more reactions
`KineticsLibrary`	A library of curated kinetics parameters for one or more reactions
`KineticsGroups`	A set of group additivity values for a reaction family, organized in a tree
`KineticsRules`	A set of rate rules for a reaction family
`KineticsFamily`	A kinetics database for one reaction family, including depositories, libraries, groups, and rules
`KineticsDatabase`	A kinetics database for all reaction families, including depositories, libraries, groups, and rules

Class	Description
`GroupFrequencies`	A set of characteristic frequencies for a group in the frequency database
`StatmechDepository`	A depository of all statistical mechanics parameters for one or more species
`StatmechLibrary`	A library of curated statistical mechanics parameters for one or more species
`StatmechGroups`	A set of characteristic frequencies for various functional groups, organized in a tree
`StatmechDatabase`	An entire statistical mechanics database, including depositories, libraries, and groups

Class/Function	Description
`DirectFit`	DQED class for fitting a small number of vibrational frequencies and hindered rotors
`PseudoFit`	DQED class for fitting a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both
`PseudoRotorFit`	DQED class for fitting a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only
`fit_statmech_direct()`	Directly fit a small number of vibrational frequencies and hindered rotors
`fit_statmech_pseudo()`	Fit a large number of vibrational frequencies and hindered rotors by assuming degeneracies for both
`fit_statmech_pseudo_rotors()`	Fit a moderate number of vibrational frequencies and hindered rotors by assuming degeneracies for hindered rotors only
`fit_statmech_to_heat_capacity()`	Fit vibrational and torsional degrees of freedom to heat capacity data