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This might give info on the effects that the backbone has on the first coordination sphere.
To implement this, we should first find all atoms connected to the P that are not the metal center (e.g. via openbabel or just searching within a radius around the P based on interatomic distances). Then save those indices and save those values from cclib in the final df.
The text was updated successfully, but these errors were encountered:
This might give info on the effects that the backbone has on the first coordination sphere.
To implement this, we should first find all atoms connected to the P that are not the metal center (e.g. via openbabel or just searching within a radius around the P based on interatomic distances). Then save those indices and save those values from cclib in the final df.
The text was updated successfully, but these errors were encountered: