Querying Properties

You can query properties from PubChem using the chemical_properties which returns a dictionary, or any of the specific functions like molecular_weight etc. These take either a CID, a name, a formula or a species in Catalyst that you have attached metadata to in advance.

Catalyst Metadata example

For this example, let us begin by attaching metadata to a species.

using PubChem, Catalyst

# Define the species and attach metadata
@variables t
@species CH3COOH(t)
@attach_metadata CH3COOH

To get all the chemical properties attached to the species, we can use:

chemical_properties(CH3COOH)

Dict{Any, Any} with 7 entries:
  "IUPAC_Name_Preferred"   => "acetic acid"
  "IUPAC_Name_Traditional" => "acetic acid"
  "Charge"                 => 0
  "Molecular_formula"      => "C2H4O2"
  "Molecular_mass"         => 60.0211
  "Molecular_weight"       => 60.05
  "Smiles"                 => "CC(=O)O"

To get the molecular weight of the species, we can use:

molecular_weight(CH3COOH)

60.05

To get the molecular formula of the species, we can use:

molecular_formula(CH3COOH)

"C2H4O2"

To get the molecular mass of the species, we can use:

molecular_mass(CH3COOH)

60.021129366

To get the charge on the species, we can use:

charge(CH3COOH)

To get the SMILES of the species, we can use:

smiles(CH3COOH)

"CC(=O)O"

To get the preferred IUPAC name of the species, we can use:

IUPAC_Name_Preferred(CH3COOH)

"acetic acid"

To get the traditional IUPAC name of the species, we can use:

IUPAC_Name_Traditional(CH3COOH)

"acetic acid"

Querying Directly

All of the above methods work with named, CIDs, or formula as well.

using PubChem
chemical_properties("water")

Dict{Any, Any} with 7 entries:
  "IUPAC_Name_Preferred"   => "oxidane"
  "IUPAC_Name_Traditional" => "water"
  "Charge"                 => 0
  "Molecular_formula"      => "H2O"
  "Molecular_mass"         => 18.0106
  "Molecular_weight"       => 18.015
  "Smiles"                 => "O"

chemical_properties("oxidane")

Dict{Any, Any} with 7 entries:
  "IUPAC_Name_Preferred"   => "oxidane"
  "IUPAC_Name_Traditional" => "water"
  "Charge"                 => 0
  "Molecular_formula"      => "H2O"
  "Molecular_mass"         => 18.0106
  "Molecular_weight"       => 18.015
  "Smiles"                 => "O"

chemical_properties(962)

Dict{Any, Any} with 7 entries:
  "IUPAC_Name_Preferred"   => "oxidane"
  "IUPAC_Name_Traditional" => "water"
  "Charge"                 => 0
  "Molecular_formula"      => "H2O"
  "Molecular_mass"         => 18.0106
  "Molecular_weight"       => 18.015
  "Smiles"                 => "O"

chemical_properties("H2O")

Dict{Any, Any} with 7 entries:
  "IUPAC_Name_Preferred"   => "oxidane"
  "IUPAC_Name_Traditional" => "water"
  "Charge"                 => 0
  "Molecular_formula"      => "H2O"
  "Molecular_mass"         => 18.0106
  "Molecular_weight"       => 18.015
  "Smiles"                 => "O"