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nohup.out
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nohup.out
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Traceback (most recent call last):
File "/Users/architvasan/Desktop/Code/ScaffoldImp/ScaffoldImplementation/scaffold_implementation/build_scaffold.py", line 156, in <module>
network = setup_network(df_new)
File "/Users/architvasan/Desktop/Code/ScaffoldImp/ScaffoldImplementation/scaffold_implementation/build_scaffold.py", line 25, in setup_network
network = sg.HierS.from_dataframe(df, progress=True)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/scaffoldgraph/core/graph.py", line 991, in from_dataframe
instance._construct(supplier, init_args, ring_cutoff=ring_cutoff, progress=progress)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/scaffoldgraph/utils/logging.py", line 134, in wrap_suppress
raise e
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/scaffoldgraph/utils/logging.py", line 131, in wrap_suppress
result = func(*args, **kwargs)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/scaffoldgraph/core/graph.py", line 180, in _construct
for molecule in tqdm(
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/tqdm/std.py", line 1178, in __iter__
for obj in iterable:
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/scaffoldgraph/io/dataframe.py", line 54, in __next__
mol = MolFromSmiles(values[0])
TypeError: No registered converter was able to produce a C++ rvalue of type std::__1::basic_string<wchar_t, std::__1::char_traits<wchar_t>, std::__1::allocator<wchar_t> > from this Python object of type float
Traceback (most recent call last):
File "/Users/architvasan/Desktop/Code/ScaffoldImp/ScaffoldImplementation/scaffold_implementation/build_scaffold.py", line 155, in <module>
df_new.to_csv('data/All.sorted.Ena.CACHE.csv',columns=['Smiles','Name','DockingScore'])
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/generic.py", line 3772, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/io/formats/format.py", line 1167, in to_csv
csv_formatter = CSVFormatter(
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/io/formats/csvs.py", line 89, in __init__
self.cols = self._initialize_columns(cols)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/io/formats/csvs.py", line 156, in _initialize_columns
self.obj = self.obj.loc[:, cols]
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 1097, in __getitem__
return self._getitem_tuple(key)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 1289, in _getitem_tuple
return self._getitem_tuple_same_dim(tup)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 955, in _getitem_tuple_same_dim
retval = getattr(retval, self.name)._getitem_axis(key, axis=i)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 1332, in _getitem_axis
return self._getitem_iterable(key, axis=axis)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 1272, in _getitem_iterable
keyarr, indexer = self._get_listlike_indexer(key, axis)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexing.py", line 1462, in _get_listlike_indexer
keyarr, indexer = ax._get_indexer_strict(key, axis_name)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexes/base.py", line 5877, in _get_indexer_strict
self._raise_if_missing(keyarr, indexer, axis_name)
File "/Users/architvasan/Library/Python/3.9/lib/python/site-packages/pandas/core/indexes/base.py", line 5941, in _raise_if_missing
raise KeyError(f"{not_found} not in index")
KeyError: "['DockingScore'] not in index"