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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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Resolve discussion in PR #162 #164

Open chrisjurich opened 5 months ago

chrisjurich commented 5 months ago

Given the discussion in https://github.com/ChemBioHTP/EnzyHTP/pull/162#discussion_r1477125607, it would be good to someday develop geometry functions for setting Atom() positions. Below is an example of what the APIs may look like. The engine of these functions will likely be scipy.spatial

def set_angle(a1:Atom, a2:Atom, a3:Atom, angle:float):
    pass

def set_distance(a1:Atom, a2:Atom, distance:float):
    pass

def set_location(a1:Atom, p0:npt.NDArray, d0:npt.NDArray, distance:float):
    pass