# rmgpy.data.base.Entry¶

class rmgpy.data.base.Entry(index=- 1, label='', item=None, parent=None, children=None, data=None, data_count=None, reference=None, reference_type='', short_desc='', long_desc='', rank=None, nodal_distance=None, metal=None, facet=None, site=None, binding_energies=None, surface_site_density=None)

A class for representing individual records in an RMG database. Each entry in the database associates a chemical item (generally a species, functional group, or reaction) with a piece of data corresponding to that item. A significant amount of metadata can also be stored with each entry.

The attributes are:

Attribute

Description

index

A unique nonnegative integer index for the entry

label

A unique string identifier for the entry (or ‘’ if not used)

item

The item that this entry represents

parent

The parent of the entry in the hierarchy (or None if not used)

children

A list of the children of the entry in the hierarchy (or None if not used)

data

The data to associate with the item

data_count

The number of data used to fit the group values in the group additivity method

reference

A Reference object containing bibliographic reference information to the source of the data

reference_type

The way the data was determined: 'theoretical', 'experimental', or 'review'

short_desc

A brief (one-line) description of the data

long_desc

A long, verbose description of the data

rank

An integer indicating the degree of confidence in the entry data, or None if not used

nodal_distance

A float representing the distance of a given entry from it’s parent entry

For surface species thermo calculations:

metal

Which metal the thermo calculation was done on (None if not used)

facet

Which facet the thermo calculation was done on (None if not used)

site

Which surface site the molecule prefers (None if not used)

binding_energies

The surface binding energies for C,H,O, and N

surface_site_density

The surface site density

get_all_descendants()

retrieve all the descendants of entry