MASSA-Algorithm 2.2.1__py3-none-any.whl → 2.2.2__py3-none-any.whl

MASSA_Algorithm/MASSAextraction.py

@@ -27,8 +27,8 @@ def name_extraction(file):
             else:
                 duplicates[name] = [[idx, mol]]
 
-        final_names = []
         final_names_dict = {}
+        idx_names = {}
         for k, v in duplicates.items():
             name = k
             replicates = v
@@ -39,7 +39,7 @@ def name_extraction(file):
                     final_key = f"{name}_idx-_{index}"
                     molecule.SetProp("_Name", final_key)
                     final_names_dict[final_key] = molecule
-                    final_names.append(final_key)
+                    idx_names[index] = final_key
             else:
                 for r in replicates:
                     index = r[0]
@@ -47,8 +47,15 @@ def name_extraction(file):
                     final_key = name
                     molecule.SetProp("_Name", final_key)
                     final_names_dict[final_key] = molecule
-                    final_names.append(final_key)
-        dataframe = pd.DataFrame({'molecules': pd.Series(final_names_dict)})
+                    idx_names[index] = final_key
+        f_names = [None] * (max(idx_names) + 1)
+        for i_idx, i_name in idx_names.items():
+            f_names[i_idx] = i_name
+        final_names = f_names
+        dataframe = pd.DataFrame(
+            {'molecules': [final_names_dict[name] for name in final_names]},
+            index=final_names
+            )
     return final_names, dataframe
 
 

MASSA_Algorithm/MASSAlogos.py

@@ -20,7 +20,7 @@ def initial_print():
        ██░░░▓▓▓▓░░░░░░░▓▓▓▓░░░░░░░▓▓▓▓░░░░█
      ██░░░░▓▓▓▓▓▓░░░░░▓▓▓▓▓▓░░░░░▓▓▓▓▓▓░░░░█                                 MASSA Algorithm:
    ████░░░░░▓▓▓▓░░░░░░░▓▓▓▓░░░░░░░▓▓▓▓░░░░░█████          Molecular data set sampling  —  Training-Test Separation
-  █▓▓▓███░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░███▓▓▓█                            Version: v. 2.2.1
+  █▓▓▓███░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░░███▓▓▓█                            Version: v. 2.2.2
  █▒▓▓▒▒▒████░░░░░░░░░░░░░░░░░░░░░░░░░░░░████▒▒▓▓▒█
  ██▓▒▒▒▓▓▓▓██████████████████████████████▓▓▓▒▒▒▒▓█                Developed by: Gabriel Corrêa Veríssimo
  ██▒▒▒▓▓▒▒▒▒▓▓▒▒▒▒▓▓▒▒▒▒▒▒▒▒▒▒▒▒▓▓▒▒▒▒▓▓▒▒▒▓▓▒▒██                           LICENSE: AGPL-3.0

{massa_algorithm-2.2.1.dist-info → massa_algorithm-2.2.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MASSA-Algorithm
-Version: 2.2.1
+Version: 2.2.2
 Summary: MASSA Algorithm is a Python package to separate data sets of molecules into training and test sets, considering the diversity of structural, physicochemical and biological characteristics of these molecules.
 Home-page: https://github.com/gcverissimo/MASSA_Algorithm
 Author: Gabriel Corrêa Veríssimo

{massa_algorithm-2.2.1.dist-info → massa_algorithm-2.2.2.dist-info}/RECORD

@@ -2,8 +2,8 @@ MASSA_Algorithm/MASSA.py,sha256=2CxEnm4DokqHVQqJvLFd0Z33EsOGA5lS7kERwCYAkj0,1333
 MASSA_Algorithm/MASSAargs.py,sha256=rMlV-8ty-Cup7zufVaDY1QQv41azusgH_AwLJgxtEwc,12088
 MASSA_Algorithm/MASSAcluster.py,sha256=aHYRHeuHxzGyiW3KIT4K3cCBddgnjKZj1U63cNCTv6U,21316
 MASSA_Algorithm/MASSAdescriptors.py,sha256=g34_1CCJLwacj9qEfEyGe4Ci-5EKZc-DAHiFuEE8IC4,3066
-MASSA_Algorithm/MASSAextraction.py,sha256=S5v9MqwLmVrw6Pke7d_gvaKgIvt8tT3U5w-Y_6q6lKw,7084
-MASSA_Algorithm/MASSAlogos.py,sha256=0n7Xe9GrUqTkXq31xecqEnf_aMXygkPuCDmiQDWeYCw,3629
+MASSA_Algorithm/MASSAextraction.py,sha256=mVCkizwYs3_4udzqbfYFpN0flCA0rK3n5SQPFoELLe4,7327
+MASSA_Algorithm/MASSAlogos.py,sha256=pEmkEwg5yJyPPSuB8yXaTTAGGNS4muuN0PHVzMggZCY,3629
 MASSA_Algorithm/MASSAmoloutput.py,sha256=X-gMvIQ7oEkpdXdPEI5FevncDgnM02X4C-oQrOoaejI,3643
 MASSA_Algorithm/MASSAod.py,sha256=C2pkFMo5icH9tKZxxsEuqjFMl8FyP7HlSaDqqKHYWHw,657
 MASSA_Algorithm/MASSAopen_files.py,sha256=YHEAB6O7Y2OLYQoKNSFVjVi0BNoA0zN191FWWidS8b8,11763
@@ -11,9 +11,9 @@ MASSA_Algorithm/MASSApreparation.py,sha256=PxKyZxvfZKt5lwrB2RtohwqWFLMzDPpscINZO
 MASSA_Algorithm/MASSAsplit.py,sha256=Gdch0jZY_bLmKWFWNeZ-b-Zmt_HkrdpN1ej2fU_u5gQ,16460
 MASSA_Algorithm/__init__.py,sha256=yY3Tbs-t4HSl4I0Ev0RcHMnHU7SwljlWRveiRJkeCB8,10
 MASSA_Algorithm/pyMASSA.py,sha256=4XbWfW4QTleIupFmluhOIohv6S9VPGtuNBeHDWVTQMg,14507
-massa_algorithm-2.2.1.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
-massa_algorithm-2.2.1.dist-info/METADATA,sha256=FeNcs8t7hh-J7r5nTV5fKWU3tY2Oz4kOO1fkVQ5O8hU,10799
-massa_algorithm-2.2.1.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
-massa_algorithm-2.2.1.dist-info/entry_points.txt,sha256=oMtqswy07Di-w2uIYAEvenBKl0ovsr9AYm_yxn6LGtU,63
-massa_algorithm-2.2.1.dist-info/top_level.txt,sha256=IZyttJ20RSD8w9nAcaTHWAvkvxHV5FGaVGB7mDrw9Cc,16
-massa_algorithm-2.2.1.dist-info/RECORD,,
+massa_algorithm-2.2.2.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
+massa_algorithm-2.2.2.dist-info/METADATA,sha256=cbkmY8b3YghW1kzKlPV3Rt5HrlHCWvqc24JdcwZNo1g,10799
+massa_algorithm-2.2.2.dist-info/WHEEL,sha256=K260EYznzXsJYBQGqmI8VTxEdiZYNvDZwW9cBh9-_MA,91
+massa_algorithm-2.2.2.dist-info/entry_points.txt,sha256=oMtqswy07Di-w2uIYAEvenBKl0ovsr9AYm_yxn6LGtU,63
+massa_algorithm-2.2.2.dist-info/top_level.txt,sha256=IZyttJ20RSD8w9nAcaTHWAvkvxHV5FGaVGB7mDrw9Cc,16
+massa_algorithm-2.2.2.dist-info/RECORD,,