def get_case_data_1() -> CaseData: return CaseData( molecule=stk.BuildingBlock( smiles='Br[C+2][N+]Cl', functional_groups=[stk.BromoFactory()], placer_ids=(0, ), ), result=stk.BuildingBlock.init( atoms=( stk.Cl(0), stk.Br(1), stk.C(2, 2), stk.N(3, 1), ), bonds=( stk.Bond(stk.Cl(0), stk.N(3, 1), 1), stk.Bond(stk.Br(1), stk.C(2, 2), 1), stk.Bond(stk.C(2, 2), stk.N(3, 1), 1), ), position_matrix=np.array([ ]), functional_groups=( stk.Bromo( bromine=stk.Br(1), atom=stk.C(2, 2), bonders=(stk.C(2, 2), ), deleters=(stk.Br(1), ), ), ), placer_ids=(1, ), ) )
def _bromo(bromine, atom): bonders = (atom, ) deleters = (bromine, ) return GenericCaseData( functional_group=stk.Bromo( bromine=bromine, atom=atom, bonders=bonders, deleters=deleters, ), atoms=(bromine, atom), bonders=bonders, deleters=deleters, )
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( bromine=stk.Br(0), atom=stk.C(1), bonders=(stk.C(1), ), deleters=(stk.Br(0), ), ), stk.CarboxylicAcid( carbon=stk.C(0), oxygen1=stk.O(1), oxygen2=stk.O(5), hydrogen=stk.H(6), atom=stk.C(8), bonders=(stk.C(0), ), deleters=(stk.O(5), stk.H(6)), ), stk.Fluoro( fluorine=stk.F(12), atom=stk.C(2), bonders=(stk.C(2), ),
), stk.Fluoro( fluorine=stk.F(6), atom=stk.C(5), bonders=(stk.C(5), ), deleters=(stk.F(6), ), ), ), ), lambda: CaseData( factory=stk.BromoFactory(), molecule=stk.BuildingBlock('BrCC(Br)CCBr'), functional_groups=( stk.Bromo( bromine=stk.Br(0), atom=stk.C(1), bonders=(stk.C(1), ), deleters=(stk.Br(0), ), ), stk.Bromo( bromine=stk.Br(3), atom=stk.C(2), bonders=(stk.C(2), ), deleters=(stk.Br(3), ), ), stk.Bromo( bromine=stk.Br(6), atom=stk.C(5), bonders=(stk.C(5), ), deleters=(stk.Br(6), ), ), ),
result=stk.BuildingBlock.init( atoms=( stk.Cl(0), stk.Br(1), stk.C(2, 2), stk.N(3, 1), ), bonds=( stk.Bond(stk.Cl(0), stk.N(3, 1), 1), stk.Bond(stk.Br(1), stk.C(2, 2), 1), stk.Bond(stk.C(2, 2), stk.N(3, 1), 1), ), position_matrix=np.array([]), functional_groups=(stk.Bromo( bromine=stk.Br(1), atom=stk.C(2, 2), bonders=(stk.C(2, 2), ), deleters=(stk.Br(1), ), ), ), placer_ids=(1, ), )), CaseData( molecule=stk.ConstructedMolecule(topology_graph=stk.polymer.Linear( building_blocks=(bb1, bb2), repeating_unit='AB', num_repeating_units=1, ), ), result=stk.ConstructedMolecule.init( atoms=( stk.C(0, 2), stk.O(1, 1), stk.N(2, 1),