Chemscript Api, use dihedral driver and get internal coordinates table from Chem3D
Dear people,
I want to use the ChemScript API in Python to get the "internal coordinates" table of a molecule that can be viewed in the Chem3D GUI with a script, optimize the 3D structure, and then generate the dihedral angle mapped on energy (numerical, maybe as a list or numpy array) that can be generated with the "dihedral driver" /"single angle plot" of the Chem3D GUI.
We have ChemOffice Professional v22.2 and the Python is 3.10, importing ChemScript and running the examples works.
Is this possible with the ChemScript API? The Chem3D manual of v22.2 has a short section on ChemScript, but most of that seems like ChemDraw (not Chem3D) functionality.
In particular, there's this section in the manual:
"Molecule (Mol)
A chemical connection table, which can represent one or more molecular fragments. This class also includes file I/O
capabilities and other advanced chemistry functionality such as stereochemistry."
Is this the same as the StructureData class?
is getting the Chem3D internal coordinates table and the dihedral driver possible in the Chemscript API?
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