diff --git a/src/SyntOn.py b/src/SyntOn.py index 62ecdaf..b06aeae 100644 --- a/src/SyntOn.py +++ b/src/SyntOn.py @@ -259,9 +259,9 @@ def __init__(self, outDir, Synthons = None, reactionSMARTS = None, maxNumberOfRe self.results = set() self.allReconstructedMols = [] self.__marksCombinations = {'C:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20'], - 'c:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20'], + 'c:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20', 'c:21'], 'c:20': ['N:11', 'C:10', 'c:10'], 'C:20': ['C:10', 'c:10'], - 'c:21': ['N:20', 'O:20', 'n:20'], 'C:21': ['N:20', 'n:20'], + 'c:21': ['N:20', 'O:20', 'n:20', 'c:10'], 'C:21': ['N:20', 'n:20'], 'N:20': ['C:10', 'c:10', 'C:21', 'c:21', 'S:10'], 'N:11': ['c:20'], 'n:20': ['C:10', 'c:10', 'C:21', 'c:21'], 'O:20': ['C:10', 'c:10', 'c:21'], 'S:20': ['C:10', 'c:10'], 'S:10': ['N:20'], 'C:30': ['C:40', 'N:40'],