Merge pull request #153 from ReactionMechanismGenerator/drawTemplates

Draw reaction templates in convertKineticsLibraryToTrainingReactions
ReactionMechanismGenerator · Jan 4, 2017 · c4c4c66 · c4c4c66
2 parents c29901b + 41f95e0
commit c4c4c66
Showing 1 changed file with 7 additions and 2 deletions.
diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb
@@ -140,6 +140,11 @@
     "        template = database.kinetics.families[fam_rxn.family].getReactionTemplate(fam_rxn)\n",
     "        display(fam_rxn)\n",
     "        print 'Matched Template: {}'.format([entry.label for entry in template])\n",
+    "        for entry in template:\n",
+    "            group = entry.item\n",
+    "            print entry.label\n",
+    "            display(group)\n",
+    "        print '=================================================='\n",
     "\n",
     "    elif len(fam_rxn_list) == 0:\n",
     "        print \"Sad :( There are no matches.  This is a magic reaction or has chemistry that should be made into a new reaction family\"\n",
@@ -152,7 +157,7 @@
     "        print 'Product SMILES:'\n",
     "        for product in lib_rxn.products:\n",
     "            print product.molecule[0].toSMILES()\n",
-    "        print '==============='\n",
+    "        print '=================================================='\n",
     "    else:\n",
     "        print \"There are multiple RMG matches for this reaction. You have to manually create this training reaction\"\n",
     "        print ''\n",
@@ -168,7 +173,7 @@
     "        print 'The following families were matched:'\n",
     "        for rxn in fam_rxn_list:\n",
     "            print rxn.family\n",
-    "        print '==============='\n",
+    "        print '=================================================='\n",
     "\n",
     "\n"
    ]