diff --git a/cgsmiles/tests/test_cgsmile_parsing.py b/cgsmiles/tests/test_cgsmile_parsing.py index 00f105a..812817f 100644 --- a/cgsmiles/tests/test_cgsmile_parsing.py +++ b/cgsmiles/tests/test_cgsmile_parsing.py @@ -49,36 +49,43 @@ # smiple cycle sequence bond order to next ("{[#PMA]1=[#PEO][#PMA]1}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [2, 1, 1]), # smiple cycle sequence bond order in cycle ("{[#PMA]=1[#PEO][#PMA]1}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [1, 1, 2]), # smiple cycle sequence two bond orders ("{[#PMA].1=[#PEO][#PMA]1}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [2, 1, 0]), # smiple cycle sequence with % bond order ("{[#PMA]=%123[#PEO][#PMA]%123}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [1, 1, 2]), # smiple cycle mixed % and digit marker ("{[#PMA]=1[#PEO][#PMA]%01}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [1, 1, 2]), # smiple cycle sequence with % bond order next ("{[#PMA]%123=[#PEO][#PMA]%123}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [2, 1, 1]), # smiple cycle sequence with % two bond orders ("{[#PMA]=%123.[#PEO][#PMA]%123}", ["PMA", "PEO", "PMA"], + None, [(0, 1), (1, 2), (0, 2)], [0, 1, 2]), # smiple cycle sequence with % @@ -127,6 +134,7 @@ ["PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter"], + None, [(0, 1), (1, 2), (2, 3), (0, 4), (4, 5), (5, 6), (6, 7), (4, 8), (8, 9), (9, 10), (10, 11)], @@ -136,6 +144,7 @@ ["PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter"], + None, [(0, 1), (1, 2), (2, 3), (0, 4), (4, 5), (5, 6), (6, 7), (4, 8), (8, 9), (9, 10), (10, 11)], @@ -145,6 +154,7 @@ ["PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "E"], + None, [(0, 1), (1, 2), (2, 3), (0, 4), (4, 5), (5, 6), (6, 7), (4, 8), (8, 9), (9, 10), (10, 11), (8, 12)], @@ -154,6 +164,7 @@ ["PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "PMA", "PEO", "PEO", "OHter", "E"], + None, [(0, 1), (1, 2), (2, 3), (0, 4), (4, 5), (5, 6), (6, 7), (4, 8), (8, 9), (9, 10), (10, 11), (8, 12)],