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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Bugfix: fix 2 bugs about solvent and cache #182

Closed shaoqx closed 1 month ago

shaoqx commented 1 month ago

Fix 2 bugs:

  1. bug discovered by @SwordJack about MDCRD parser
  2. a potential caused by cache var
SwordJack commented 1 month ago

Hi Shao,

I've added round brackets to calls to the stru.structures method in enzy_htp.analysis.spi_metric. The test will raise following TypeError unless the round brackets are added.

>       for ss in stru.structures:
E       TypeError: 'method' object is not iterable

../../enzy_htp/analysis/spi.py:80: TypeError
================================== short test summary info ==================================
FAILED test_spi.py::test_spi_consistent_with_old_enzyhtp - TypeError: 'method' object is not iterable
=============================== 1 failed in 133.53s (0:02:13) ===============================

After the modification, the test is now able to be passed.

Best, Zhong.