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Description
Dear authors,
Thank you for making this project publicly available.
While running the following command:
python CSearch.py -p 6M0K -i data/Initial_bank_6M0K_drugspace.smi -b data/Enamine_Fragment_Collection_single.smiI encountered this error:
Traceback (most recent call last):
File "CSearch.py", line 17, in <module>
from opps.libs.utils import str2bool
File "/home/alatoo/projects/fragments/CSearch/opps/__init__.py", line 1, in <module>
from .fragment_merge import *
File "/home/alatoo/projects/fragments/CSearch/opps/fragment_merge.py", line 182, in <module>
class Molecule(object):
File "/home/alatoo/projects/fragments/CSearch/opps/fragment_merge.py", line 186, in Molecule
for fgrp, smarts in get_dict_from_json_file(fn_func_json).items()}
File "/home/alatoo/projects/fragments/CSearch/opps/fragment_merge.py", line 67, in get_dict_from_json_file
with open(fn_json, 'r') as fp:
FileNotFoundError: [Errno 2] No such file or directory: '/home/hakjean/galaxy2/developments/MolGen/db_chembl/All_Rxns_functional_groups.json'It appears that the file All_Rxns_functional_groups.json is required but missing from the repository.
Could you please share this file or clarify where it can be obtained?
Thank you!
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