From 809bc3f4580de5365c9e5ebd55a29be78f127b40 Mon Sep 17 00:00:00 2001 From: hwpang Date: Tue, 7 Nov 2023 11:44:45 -0500 Subject: [PATCH] Add functions for fragments --- rmgpy/tools/regression.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/rmgpy/tools/regression.py b/rmgpy/tools/regression.py index 3799008361..a7c6e710ca 100644 --- a/rmgpy/tools/regression.py +++ b/rmgpy/tools/regression.py @@ -76,6 +76,8 @@ def read_input_file(path): 'False': False, 'observable': observable, 'SMILES': smiles, + 'fragment_adj': fragment_adj, + 'fragment_SMILES': fragment_smiles, 'species': species, 'adjacencyList': adjacency_list, 'reactorSetups': reactorSetups,