Basic Examples 
(2)
 

Retrieve and load the entity store:
In[2]:=
EntityRegister[ResourceData["GDB-9 Database"]];
Find out the number of molecules in the set:
In[3]:=
EntityValue["GDB9Chemical","EntityCount"]
Out[3]=
133885
Find out the available properties:
In[4]:=
EntityProperties["GDB9Chemical"]
Out[4]=

DatabaseID
,
dipole moment
,
electronic spatial extent
,
enthalpy at 25 c
,
free energy at 25 c
,
heat capacity at 25 c
,
HOMO energy
,
HOMO-LUMO gap
,
internal energy at 0 k
,
internal energy at 25 c
,
isotropic polarizability
,
Label
,
LUMO energy
,
molecule
,
Mulliken charges
,
rotational A
,
rotational B
,
rotational C
,
Synonyms
,
vibrational frequencies
,
zero point vibrational energy

View all property values for a single entity:
In[5]:=
Entity["GDB9Chemical","GDB123456"]
Out[5]=
In[6]:=
%["Dataset"]
Out[6]=
———
Query for the
Molecule
from an entity:
In[7]:=
mol=EntityValue[Entity["GDB9Chemical","GDB800"],"Molecule"]
Out[7]=
Molecule
Formula:
C
5
H
11
NO
Atoms: 18 Bonds: 17

In[8]:=
MoleculePlot3D[mol]
Out[8]=

Scope & Additional Elements 
(2)
 


Visualizations 
(2)
 


Analysis 
(4)
 
