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Fixed issues of compatibility with modern python versions #43

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Fixed issues of compatibility with modern python versions #43

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5 changes: 4 additions & 1 deletion minedatabase/filters/similarity.py
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Original file line number Diff line number Diff line change
Expand Up @@ -395,7 +395,9 @@ def gen_df_from_similarity(
for mol_chunk in Chunks(mol_info, 10000):
# Construct targets to sample df
temp_df = pd.DataFrame(mol_chunk, columns=["_id", "SMILES"])
df = df.append(_parallelize_dataframe(temp_df, partial_T_calc, processes))
df = pd.concat(
[df, _parallelize_dataframe(temp_df, partial_T_calc, processes)]
)

# Reset index for CDF calculation
df.reset_index(inplace=True, drop=True)
Expand Down Expand Up @@ -733,6 +735,7 @@ def _compare_target_fps(

Returns cpd_id if a the compound is similar enough to a target.
"""

# Generate the fingerprint of a compound and compare to the fingerprints
# of the targets
def fingerprint(fingerprint_method, keyword_dict, smi):
Expand Down
5 changes: 2 additions & 3 deletions setup.cfg
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Original file line number Diff line number Diff line change
@@ -1,10 +1,9 @@
[options]
python_requires = >= 3.7, <3.10
install_requires =
keras
python-libsbml
lxml==4.9
mordred==1.2
lxml
mordred
pandas
pymongo
rdkit
Expand Down
3 changes: 0 additions & 3 deletions setup.py
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Expand Up @@ -27,8 +27,5 @@
'License :: OSI Approved :: MIT License',
'Topic :: Scientific/Engineering :: Bio-Informatics',
'Topic :: Scientific/Engineering :: Chemistry',
'Programming Language :: Python :: 3.7',
'Programming Language :: Python :: 3.9',
'Programming Language :: Python :: 3.8',
],
)