diff --git a/tests/test_ppr78.py b/tests/test_ppr78.py index 90e2af88..04ac496d 100644 --- a/tests/test_ppr78.py +++ b/tests/test_ppr78.py @@ -676,7 +676,7 @@ def test_known_fragmentations(): "25103-58-6", # tert-DODECYL MERCAPTAN "206-44-0", ] - FRAGMENTATION_EXCEPTIONS = [] + # FRAGMENTATION_EXCEPTIONS = [] # Load known fragmentations diff --git a/thermo/group_contribution/ppr78.py b/thermo/group_contribution/ppr78.py index 85c65c53..97f59d40 100644 --- a/thermo/group_contribution/ppr78.py +++ b/thermo/group_contribution/ppr78.py @@ -107,17 +107,8 @@ def __repr__(self): EPPR78_GROUPS['CHaro'] = PPR78GroupContribution('CHaro', atoms={'C': 1, 'H': 1}, bonds={AROMATIC_BOND: 2}, smarts='[cH]') EPPR78_GROUPS['Caro'] = PPR78GroupContribution('Caro', atoms={'C': 1}, bonds={AROMATIC_BOND: 2}, smarts='[c]') EPPR78_GROUPS['Cfused_aromatic'] = PPR78GroupContribution('Cfused_aromatic', atoms={'C': 1}, bonds={AROMATIC_BOND: 3}, - smarts=[ # Unclear definition and assignment - ACENAPHTHENE has 2 fused groups, FLUORANTHENE has 6, NAPHTHACENE, 6, and INDENE 0. + smarts=[ #ACENAPHTHENE has 2 fused groups, FLUORANTHENE has 6, NAPHTHACENE, 6, and INDENE 0. FLUORENE is supposed to have 0, this finds 2 '[c;r4,r5,r6,r7,r8;H0;R2,R3,R4,R5,R6;a;$([c;r4,r5,r6,r7,r8;H0;R2,R3,R4,R5,R6;a]([c;r4,r5,r6,r7,r8;H0;R2,R3,R4,R5,R6;a])([c;r4,r5,r6,r7,r8;R1,R2,R3,R4,R5,R6;a])([c;r4,r5,r6,r7,r8;R1,R2,R3,R4,R5,R6;a]))]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r6;r5])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r6;r4])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r6;r7])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r6;r6;r5])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r5;r5])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r5;r4])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r5;r7])]', - # '[c;R2,R3,R4,R5,R6;r;H0;$([c;r7;r7])]', - # '[c;R3,R4,R5,R6;r;H0;$([c;R3])]', # this one is bad but I need it for the ], priority=10000) EPPR78_GROUPS['CH2cyclic'] = PPR78GroupContribution('CH2cyclic', atoms={'C': 1, 'H': 2}, bonds={}, smarts='[CH2R]') # CHcyclic is not also Ccyclic - major difference