COV_CN

This is the pydoc code for the cov_cn module.

# molli.descriptor.cov_cn

This defines the covalent coordination number calculator.

molli.descriptor.cov_cn.dftd_coordination_number(mol: Molecule, a: Atom | int | str | Element)

This is the coordination number defined by Grimme in “https://doi.org/10.1063/1.3382344”. All covalent radii for metals will be scaled down by 10%, and is built to error if the element used is not 1-94.

This defines a coordination number for individual atoms based on the location of all atoms

Could use some additional boundary cases, but is currently functioning the way it was implemented by Grimme.