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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Shaoqz/refactor cons md and hot fix #149

Closed shaoqx closed 9 months ago

shaoqx commented 9 months ago

Hotfix

fixed a bug in Structure().get()
wrong import layer in amber_config
typo of iwrap
run_command typo

Refactor

added tools for unit tests that needs submission to Accre
added a root function in DoublyLinkedTree
a tentative solution of the design problem raised in https://github.com/ChemBioHTP/EnzyHTP/pull/147#discussion_r1435734548
- redesigned self.params_ that it contains parameters of all supported software now.
finished all the test of geometry/sampling.py. Now they are ready to go!