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Dear developers
I am trying to install this package freshly through conda, and found SepTop method will break near
File "/public/data/femto_test/test-SepTop.py", line 29, in <module>
complex_topology, complex_system = femto.fe.septop.setup_complex(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public/modules/femto/0.3.1/lib/python3.12/site-packages/femto/fe/septop/_setup.py", line 234, in setup_complex
system, topology, ligand_1_ref_idxs, ligand_2_ref_idxs = _setup_system(
^^^^^^^^^^^^^^
File "/public/modules/femto/0.3.1/lib/python3.12/site-packages/femto/fe/septop/_setup.py", line 187, in _setup_system
ligand_1_ref_idxs, ligand_2_ref_idxs = femto.fe.reference.select_ligand_idxs(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public/modules/femto/0.3.1/lib/python3.12/site-packages/femto/fe/reference.py", line 341, in select_ligand_idxs
ligand_queries = _create_ligand_queries(ligand_1, ligand_2, method)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public/modules/femto/0.3.1/lib/python3.12/site-packages/femto/fe/reference.py", line 300, in _create_ligand_queries
query_1 = _create_ligand_queries_baumann(ligand_1, None)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/public/modules/femto/0.3.1/lib/python3.12/site-packages/femto/fe/reference.py", line 171, in _create_ligand_queries_baumann
for node_paths in networkx.shortest_path(ligand_graph).values()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'generator' object has no attribute 'values'
I believe this cause by the return type change of function networkx.shortest_path which documented at https://networkx.org/documentation/stable/reference/algorithms/generated/networkx.algorithms.shortest_paths.generic.shortest_path.html
It seems that this package should require a networkx not newer than 3.5, if this requirement could be restricted during installation or documented in the README or tutorials, that would be a great help for new comers like me.
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