Lone pair electronic structure dipole calculation

ChemBioHTP / EnzyHTP

EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling

https://enzyhtp-doc.readthedocs.io

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Lone pair electronic structure dipole calculation #173

Open Xinchunran opened 3 months ago

Xinchunran commented 3 months ago

For now, EnzyHTP is not supporting the lone pair dipole calculation value extraction from the dpi file (output in the MultiWfn). Will be nice to update the lone pair (non forming bond) bond dipole calculation in the future.