From 41f95e070665d914e64a08c5226e2a05e58e7007 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 21 Dec 2016 11:20:03 -0500 Subject: [PATCH] Draw reaction templates in convertKineticsLibraryToTrainingReactions --- scripts/convertKineticsLibraryToTrainingReactions.ipynb | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb index d83a3d12a7..6b88443bb5 100644 --- 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" ]