When running the script, the following error occurs

[mspythontu]

The following error occurred: DGL backend not selected or invalid. Assuming PyTorch for now.
Setting the default backend to "pytorch". You can change it in the ~/.dgl/config.json file or export the DGLBACKEND environment variable. Valid options are: pytorch, mxnet, tensorflow (all lowercase).

/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/torchdata/datapipes/init.py:18: UserWarning:
################################################################################
WARNING!
The 'datapipes', 'dataloader2' modules are deprecated and will be removed in a
future torchdata release! Please see pytorch/data#1196
to learn more and leave feedback.
################################################################################

deprecation_warning()
Traceback (most recent call last):
File "scripts/map_reaction_smiles_using_indigo.py", line 8, in
from atom_to_atom_mapping.utility import IndigoAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/init.py", line 9, in
from atom_to_atom_mapping.utility.micc_snu.local_mapper import LocalMapperAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/micc_snu/init.py", line 3, in
from atom_to_atom_mapping.utility.micc_snu.local_mapper import LocalMapperAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/micc_snu/local_mapper.py", line 7, in
from localmapper import localmapper
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/init.py", line 6, in
from .localmapper import localmapper
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/localmapper.py", line 11, in
from .utils import *
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/utils.py", line 3, in
import dgl
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/init.py", line 16, in
from . import (
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/dataloading/init.py", line 13, in
from .dataloader import *
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/dataloading/dataloader.py", line 27, in
from ..distributed import DistGraph
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/distributed/init.py", line 5, in
from .dist_graph import DistGraph, DistGraphServer, edge_split, node_split
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/distributed/dist_graph.py", line 11, in
from .. import backend as F, graphbolt as gb, heterograph_index
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/graphbolt/init.py", line 55, in
load_graphbolt()
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/graphbolt/init.py", line 45, in load_graphbolt
raise FileNotFoundError(
FileNotFoundError: Cannot find DGL C++ graphbolt library at /home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/graphbolt/libgraphbolt_pytorch_2.4.1.so

[mspythontu]

And I downgraded PyTorch to version 2.2.0, and encountered the following error when running the command:
python scripts/map_reaction_smiles_using_indigo.py
--reaction_smiles "[O-]N+c1ccc(Br)cn1.CC(=O)Nc1ccc(O)cc1>>CC(=O)Nc1ccc(Oc2ccc(nc2)N+=O)cc1"
DGL backend not selected or invalid. Assuming PyTorch for now.
Setting the default backend to "pytorch". You can change it in the ~/.dgl/config.json file or export the DGLBACKEND environment variable. Valid options are: pytorch, mxnet, tensorflow (all lowercase)
Traceback (most recent call last):
File "scripts/map_reaction_smiles_using_indigo.py", line 8, in
from atom_to_atom_mapping.utility import IndigoAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/init.py", line 9, in
from atom_to_atom_mapping.utility.micc_snu.local_mapper import LocalMapperAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/micc_snu/init.py", line 3, in
from atom_to_atom_mapping.utility.micc_snu.local_mapper import LocalMapperAtomToAtomMappingUtility
File "/home/top/atom-to-atom-mapping/atom_to_atom_mapping/utility/micc_snu/local_mapper.py", line 7, in
from localmapper import localmapper
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/init.py", line 6, in
from .localmapper import localmapper
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/localmapper.py", line 11, in
from .utils import *
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/localmapper/utils.py", line 3, in
import dgl
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/init.py", line 16, in
from . import (
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/dataloading/init.py", line 13, in
from .dataloader import *
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/dataloading/dataloader.py", line 27, in
from ..distributed import DistGraph
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/distributed/init.py", line 5, in
from .dist_graph import DistGraph, DistGraphServer, edge_split, node_split
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/distributed/dist_graph.py", line 11, in
from .. import backend as F, graphbolt as gb, heterograph_index
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/graphbolt/init.py", line 8, in
from .base import *
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/dgl/graphbolt/base.py", line 8, in
from torchdata.datapipes.iter import IterDataPipe
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/torchdata/datapipes/init.py", line 11, in
from . import iter, map, utils
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/torchdata/datapipes/iter/init.py", line 79, in
from torchdata.datapipes.iter.util.cacheholder import (
File "/home/top/anaconda3/envs/atom-to-atom-mapping-env/lib/python3.8/site-packages/torchdata/datapipes/iter/util/cacheholder.py", line 24, in
from torch.utils._import_utils import dill_available
ModuleNotFoundError: No module named 'torch.utils._import_utils'

[hasic-haris]

Thank you for the interest in the repository. The error you are encountering has to do with the DGL library (it has trouble detecting the backend) which is required for the localmapper tool. As we are simply installing localmapper using pip, there is nothing to be done when it comes to this repository. I suggest going to the original repository (https://github.com/snu-micc/LocalMapper) and figuring out how to install DGL correctly on your local machine, and then simply adjusting the versions accordingly for this environment as well. Hope this helps.