openfermion.chem.geometry_from_pubchem
Function to extract geometry using the molecule's name from the PubChem database.
openfermion.chem.geometry_from_pubchem(
name: str, structure: str = None
)
Used in the notebooks
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).
Args |
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'.
|
Returns |
geometry
|
a list of tuples giving the coordinates of each atom with
distances in Angstrom.
|
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Last updated 2024-04-26 UTC.
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