Only MDAnalysis superpose alghorithms worked while MMLigner and TheseusAligner did not.

[njbamboo]

I just ran the code given in HP to do the structural superposition. In three algorithms, only MDAnalysis worked well. When I tried the other two methods, it gave me same error messages when running the following codes:

from opencadd.structure.superposition.engines.mmligner import MMLignerAligner

mmligner = MMLignerAligner()
results = mmligner.calculate([structure1, structure2])

error messages:

---

OSError Traceback (most recent call last)
File :4

File ~/miniconda3/envs/cadd/lib/python3.8/site-packages/opencadd/structure/superposition/engines/base.py:30, in BaseAligner.calculate(self, structures, *args, **kwargs)
12 def calculate(self, structures, *args, **kwargs):
13 """
14 Compute superposition for given structures
15
(...)
28
29 """
---> 30 self._safety_checks()
31 assert (
32 len(structures) == 2,
33 "This method can only be used for two structures at the same time, for now",
34 )
35 return self._calculate(structures, *args, **kwargs)
File ~/miniconda3/envs/cadd/lib/python3.8/site-packages/opencadd/structure/superposition/engines/mmligner.py:73, in MMLignerAligner._safety_checks(self)
71 mmligner = find_executable("mmligner")
72 if mmligner is None:
---> 73 raise OSError("mmligner cannot be located. Is it installed?")

OSError: mmligner cannot be located. Is it installed?

from opencadd.structure.superposition.engines.theseus import TheseusAligner
dry_aligner = TheseusAligner(statistics_only=True)
dry_aligner.calculate([structure1, structure2_onemodel])

error messages:
...
File ~/miniconda3/envs/cadd/lib/python3.8/site-packages/opencadd/structure/superposition/engines/theseus.py:72, in TheseusAligner._safety_checks(self)
70 theseus = find_executable("theseus")
71 if theseus is None:
---> 72 raise OSError("theseus cannot be located. Is it installed?")

OSError: theseus cannot be located. Is it installed?

---

I installed opencadd by conda install opencadd=1.0.1 to update old version 0.2.2,
which installed when I install teachopencadd by conda install teachopencadd
Both ver0.2.2 and v1.0.1 had the same error messages.
I installed opencadd in both windows10 and windows wsl system. Same errors.