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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Final PR of refactoring! #160

Closed shaoqx closed 5 months ago

shaoqx commented 5 months ago

Finished refactoring by reproducing the support of the KE dGele calculation as an integration test.

Preparation

add remove_hydrogens

logging

add a redirection context manager

Analysis

add bond dipole calculation using LMO-Multiwfn and refined the multiwfn interface
fixed EF calculation
add Gele calculation

ElectronicStructure

fixed the design of geometry

StructureRegion

fix bug
added clone_to_geom