Exemple #1
0
def _amide(carbon, oxygen, nitrogen, hydrogen1, hydrogen2, atom):
    bonders = (carbon, )
    deleters = (nitrogen, hydrogen1, hydrogen2)
    return GenericCaseData(
        functional_group=stk.Amide(
            carbon=carbon,
            oxygen=oxygen,
            nitrogen=nitrogen,
            hydrogen1=hydrogen1,
            hydrogen2=hydrogen2,
            atom=atom,
            bonders=bonders,
            deleters=deleters,
        ),
        atoms=(carbon, oxygen, nitrogen, hydrogen1, hydrogen2, atom),
        bonders=bonders,
        deleters=deleters,
    )
Exemple #2
0
     bonders=(stk.C(1), ),
     deleters=(stk.C(5), stk.C(6)),
 ),
 stk.Alkyne(
     carbon1=stk.C(0),
     atom1=stk.C(1),
     carbon2=stk.C(2),
     atom2=stk.H(3),
     bonders=(stk.C(0), ),
     deleters=(stk.C(2), stk.H(3)),
 ),
 stk.Amide(
     carbon=stk.C(0),
     oxygen=stk.O(1),
     nitrogen=stk.N(2),
     hydrogen1=stk.H(3),
     hydrogen2=stk.H(4),
     atom=stk.C(5),
     bonders=(stk.C(0), ),
     deleters=(stk.N(2), stk.H(3), stk.H(4)),
 ),
 stk.BoronicAcid(
     boron=stk.B(0),
     oxygen1=stk.O(1),
     hydrogen1=stk.H(2),
     oxygen2=stk.O(3),
     hydrogen2=stk.H(4),
     atom=stk.C(5),
     bonders=(stk.B(0), ),
     deleters=(stk.O(1), stk.H(2), stk.O(3), stk.H(4)),
 ),
 stk.Bromo(
Exemple #3
0
             hydrogen=stk.H(16),
             atom=stk.C(5),
             bonders=(stk.C(6), ),
             deleters=(stk.O(7), stk.H(16)),
         ),
     ),
 ),
 lambda: CaseData(
     factory=stk.AmideFactory(),
     molecule=stk.BuildingBlock('O=C(N)CCC(=O)N'),
     functional_groups=(
         stk.Amide(
             oxygen=stk.O(0),
             carbon=stk.C(1),
             nitrogen=stk.N(2),
             hydrogen1=stk.H(8),
             hydrogen2=stk.H(9),
             atom=stk.C(3),
             bonders=(stk.C(1), ),
             deleters=(stk.N(2), stk.H(8), stk.H(9)),
         ),
         stk.Amide(
             carbon=stk.C(5),
             oxygen=stk.O(6),
             nitrogen=stk.N(7),
             hydrogen1=stk.H(14),
             hydrogen2=stk.H(15),
             atom=stk.C(4),
             bonders=(stk.C(5), ),
             deleters=(stk.N(7), stk.H(14), stk.H(15)),
         ),
     ),