SS-MAIN: Build Kickoff

.coveralls.yml

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+repo_token: 9AS9AHkAkkJSUWh3hW7RCNr686aJmQhtD

tests/test_global_chem.py

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+# -*- coding: utf-8 -*-
+#
+# Testing content definitions.
+#
+# ------------------------------------------------
+
+# imports
+# -------
+
+from rdkit import Chem
+from global_chem import GlobalChem
+
+def test_global_chem():
+
+    '''
+
+    Test the global chem class through rdkit parser
+
+    '''
+
+    gc = GlobalChem()
+
+    compounds = [
+        gc.amino_acid_side_smiles
+        ,gc.common_organic_solvents_smiles
+        ,gc.common_polymer_repeating_units_smiles
+        ,gc.common_warheads_smiles
+        ,gc.iupac_blue_book_radical_smiles
+        ,gc.iupac_blue_book_rings_smiles
+        ,gc.kinase_electrophilic_warheads_smiles
+        ,gc.kinase_privileged_scaffolds_smiles
+        ,gc.open_smiles_functional_groups_smiles
+        ,gc.phase_2_hetereocyclic_rings_smiles
+        ,gc.privileged_scaffolds_smiles
+        ,gc.r_groups_replacements_smiles
+        ,gc.rings_in_drugs_smiles
+        ,gc.vitamins_smiles
+    ]
+
+    total_molecules = []
+    passing_rdkit_molecules = []
+
+    for i in range(0, len(compounds)):
+
+        molecules = compounds[i]
+
+        smiles_list = list(list(molecules.values()))
+
+        for i in range(0, len(smiles_list)):
+
+            total_molecules.append(smiles_list[i])
+
+            try:
+                mol = Chem.MolFromSmiles(smiles_list[i])
+                passing_rdkit_molecules.append(smiles_list[i])
+
+            except:
+                pass
+
+    print ('Length of Total Molecules: %s ' % len(total_molecules))
+    print ('Passing RDkit Molecules: %s ' % len(passing_rdkit_molecules))