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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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Add 2 new tests to test/preparation/test_protonate.py #159

Closed SwordJack closed 5 months ago

SwordJack commented 5 months ago

Dear colleagues,

Concerning the issue#156, I added 2 new unit tests in test/preparation/test_protonate.py on _fix_pybel_output and protonate_ligand_with_pybel in preparation.protonate.

By the way, an update to the environment.yml to improve the convenience of environment configuration is also committed.

Best, Yinjie.

SwordJack commented 5 months ago

@shaoqx All the conversations are resolved.