openfermion.chem.geometry_from_pubchem

Function to extract geometry using the molecule's name from the PubChem database.

Main aliases

openfermion.chem.pubchem.geometry_from_pubchem, openfermion.geometry_from_pubchem

 
openfermion.chem.geometry_from_pubchem(
    name: str, structure: str = None
)

Used in the notebooks

Used in the tutorials

The 'structure' argument can be used to specify which structure info to use to extract the geometry. If structure=None, the geometry will be constructed based on 3D info, if available, otherwise on 2D (to keep backwards compatibility with the times when the argument 'structure' was not implemented).

name a string giving the molecule's name as required by the PubChem database.
structure a string '2d' or '3d', to specify a specific structure information to be retrieved from pubchem. The default is None. Recommended value is '3d'.

geometry a list of tuples giving the coordinates of each atom with distances in Angstrom.