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How to use the stk.GenericReactionFactory function in stk

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github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m4l6_tetrahedron.py View on Github external
bonders=(1, ),
            deleters=(),
        ),
        stk.SmartsFunctionalGroupFactory(
            smarts='[#6]~[#7X2]~[#6]',
            bonders=(1, ),
            deleters=(),
        ),
    ]
)
iron_complex = stk.ConstructedMolecule(
    stk.metal_complex.OctahedralDelta(
        metals={metal_atom: 0},
        ligands={complex_ligand: (0, 1, 2)},
        reaction_factory=stk.DativeReactionFactory(
            stk.GenericReactionFactory(
                bond_orders={
                    frozenset({
                        stk.GenericFunctionalGroup,
                        stk.SingleAtom
                    }): 9
                }
            )
        )
    )
)
iron_complex = stk.BuildingBlock.init_from_molecule(
    molecule=iron_complex,
    functional_groups=[stk.BromoFactory()]
)
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / metal_complex / octahedral / octahedral_lambda.py View on Github external
                        stk.GenericReactionFactory(
                            bond_orders={
                                frozenset({
                                    stk.GenericFunctionalGroup,
                                    stk.SingleAtom
                                }): 9
                            }
                        )
                    )
                )
            ),
            smiles=(
                '[H]C1=C([H])C([H])=N2->[Fe+2]34(<-N(Br)=C([H])C2=C1[H'
                '])(<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->31)'
                '<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->41'
            ),
        ),
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m4l6_tetrahedron_spacer.py View on Github external
bonders=(1, ),
            deleters=(),
        ),
        stk.SmartsFunctionalGroupFactory(
            smarts='[#6]~[#7X2]~[#6]',
            bonders=(1, ),
            deleters=(),
        ),
    ]
)
iron_complex = stk.ConstructedMolecule(
    stk.metal_complex.OctahedralDelta(
        metals={metal_atom: 0},
        ligands={complex_ligand: (0, 1, 2)},
        reaction_factory=stk.DativeReactionFactory(
            stk.GenericReactionFactory(
                bond_orders={
                    frozenset({
                        stk.GenericFunctionalGroup,
                        stk.SingleAtom
                    }): 9
                }
            )
        )
    )
)
iron_complex = stk.BuildingBlock.init_from_molecule(
    molecule=iron_complex,
    functional_groups=[stk.BromoFactory()]
)
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m12l24.py View on Github external
                        stk.GenericReactionFactory(
                            bond_orders={
                                frozenset({
                                    stk.GenericFunctionalGroup,
                                    stk.SingleAtom
                                }): 9
                            }
                        )
                    )
                )
            ),
            smiles=(
                '[H]C1=C([H])C2=C([H])C(=C1[H])C1=C([H])C([H])=N(->['
                'Pd+2]34<-N5=C([H])C([H])=C(C([H])=C5[H])C5=C([H])C('
                '[H])=C([H])C(=C5[H])C5=C([H])C([H])=N(->[Pd+2]67<-N'
                '8=C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H]'
                ')C(=C8[H])C8=C([H])C([H])=N(->[Pd+2]9(<-N%10=C([H])'
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m3l6.py View on Github external
                        stk.GenericReactionFactory(
                            bond_orders={
                                frozenset({
                                    stk.GenericFunctionalGroup,
                                    stk.SingleAtom
                                }): 9
                            }
                        )
                    )
                )
            ),
            smiles=(
                '[H]C1=C([H])C2=C([H])C(=C1[H])C1=C([H])C([H])=N(->['
                'Pd+2]34<-N5=C([H])C([H])=C(C([H])=C5[H])C5=C([H])C('
                '[H])=C([H])C(=C5[H])C5=C([H])C([H])=N(->[Pd+2]6(<-N'
                '7=C([H])C([H])=C(C([H])=C7[H])C7=C([H])C([H])=C([H]'
                ')C(=C7[H])C7=C([H])C([H])=N(->[Pd+2](<-N8=C([H])C(['
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / metal_complex / square_planar / bidentate_square_planar.py View on Github external
                        stk.GenericReactionFactory(
                            bond_orders={
                                frozenset({
                                    stk.GenericFunctionalGroup,
                                    stk.SingleAtom
                                }): 9
                            }
                        )
                    )
                )
            ),
            smiles=(
                '[H]C1([H])C([H])([H])N([H])([H])->[Pd+2]2(<-N1([H])'
                '[H])<-N([H])([H])C([H])([H])C([H])([H])N->2([H])[H]'
            ),
        ),
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m24l48.py View on Github external
                        stk.GenericReactionFactory(
                            bond_orders={
                                frozenset({
                                    stk.GenericFunctionalGroup,
                                    stk.SingleAtom
                                }): 9
                            }
                        )
                    )
                )
            ),
            smiles=(
                '[H]C1=C([H])C2=C([H])C(=C1[H])C1=C([H])C([H])=N(->['
                'Pd+2]34<-N5=C([H])C([H])=C(C([H])=C5[H])C5=C([H])C(['
                'H])=C([H])C(=C5[H])C5=C([H])C([H])=N(->[Pd+2]67<-N8='
                'C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H])C('
                '=C8[H])C8=C([H])C([H])=N(->[Pd+2]9%10<-N%11=C([H])C('
github lukasturcani / stk / tests / molecular / molecules / molecule / fixtures / cage / metal_topologies / m8l6_cube.py View on Github external
bonders=(1, ),
            deleters=(),
        ),
        stk.SmartsFunctionalGroupFactory(
            smarts='[#6]~[#7X2]~[#6]',
            bonders=(1, ),
            deleters=(),
        ),
    ]
)
iron_complex = stk.ConstructedMolecule(
    stk.metal_complex.OctahedralDelta(
        metals={metal_atom: 0},
        ligands={complex_ligand: (0, 1, 2)},
        reaction_factory=stk.DativeReactionFactory(
            stk.GenericReactionFactory(
                bond_orders={
                    frozenset({
                        stk.GenericFunctionalGroup,
                        stk.SingleAtom
                    }): 9
                }
            )
        )
    )
)
iron_complex = stk.BuildingBlock.init_from_molecule(
    molecule=iron_complex,
    functional_groups=[stk.BromoFactory()]
)

stk

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MIT
Latest version published 4 months ago

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