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Add charges of atoms connected to donor atoms to descriptors #10

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akalikadien opened this issue Aug 7, 2023 · 0 comments
Open

Add charges of atoms connected to donor atoms to descriptors #10

akalikadien opened this issue Aug 7, 2023 · 0 comments
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enhancement New feature or request

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@akalikadien
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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.

@akalikadien akalikadien added the enhancement New feature or request label Aug 7, 2023
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