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Remove dead code
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ralf-meyer committed Dec 19, 2023
1 parent 65ee867 commit 93fbfe2
Showing 1 changed file with 0 additions and 2 deletions.
2 changes: 0 additions & 2 deletions molSimplify/Informatics/MOF/MOF_descriptors.py
Original file line number Diff line number Diff line change
Expand Up @@ -742,7 +742,6 @@ def surrounded_sbu_gen(SBU_list, linker_list, sbupath, molcif, adj_matrix, cell_
for starting_atom_idx in connection_atoms[linker_idx]:
atom3D_dict_copy = atom3D_dict.copy()
added_idx = [starting_atom_idx]
starting_atom3D = atom3D_dict_copy[starting_atom_idx] # Position of the starting atom in the SBU, which has been built by this point in the code.

atoms_connected_to_start = list(np.nonzero(dense_adj_mat[starting_atom_idx])[0])
atoms_connected_to_start = [i for i in atoms_connected_to_start if i in linker_indices]
Expand Down Expand Up @@ -1086,7 +1085,6 @@ def get_MOF_descriptors(
linker_list, linker_subgraphlist = get_closed_subgraph(linkers.copy(), removelist.copy(), adj_matrix)
connections_list = copy.deepcopy(linker_list)
connections_subgraphlist = copy.deepcopy(linker_subgraphlist)
linker_length_list = [len(linker_val) for linker_val in linker_list] # The number of atoms in each linker.
"""""""""
find all anchoring atoms on linkers and ligands (lc identification)
The atoms that are bonded to a metal.
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