diff --git a/minedatabase/filters/similarity.py b/minedatabase/filters/similarity.py index e8e7980..79f6885 100644 --- a/minedatabase/filters/similarity.py +++ b/minedatabase/filters/similarity.py @@ -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) @@ -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): diff --git a/setup.cfg b/setup.cfg index 81ae500..96ba4be 100644 --- a/setup.cfg +++ b/setup.cfg @@ -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 diff --git a/setup.py b/setup.py index 6abfdde..ed1aec6 100644 --- a/setup.py +++ b/setup.py @@ -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', ], )