{ }
View source on GitHub |
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
Used in the tutorials |
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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).
Returns | |
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geometry
|
a list of tuples giving the coordinates of each atom with distances in Angstrom. |