I’m trying to retrieve coordinates for molecules from the PubChem database through a jupyter notebook.
The documentation uses the following syntax to access PubChem, but I’m not sure how to implement this as part of a python module.
molecule benzene {
pubchem:benzene
}
‘Psi4.geometry(“pubchem:benzene”)’
On a phone, sorry for the truncated answer.
This resulted in the following error message for me.
File “”, line 2
psi4.geometry(“pubchem:benzene”)
^
SyntaxError: invalid character in identifier
However, using three quotations, as used in the other psithon geometry examples was successful. Thanks!
psi4.geometry(“““pubchem:benzene”””)
There’s absolutely no reason why doing what Daniel said correctly should throw that error. My guess is that you used smart-quotes for Python rather than the raw " characters.
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