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