smores.Combination

class smores.Combination(core, substituent, product, dummy_index, attached_index, core_indices, substituent_indices)

Bases: object

A combination of a core and substituent molecule.

Methods

Attributes

core	The core molecule.
substituent	The substituent molecule.
product	The combination of the core and substituent.
dummy_index	The index of the dummy atom.
attached_index	The index of the attached atom of the substituent.
core_indices	The indices of atoms in product, which are from the core.
substituent_indices	The indices of atoms in product, which are from the substituent.

Parameters:

• core (Mol) –

• substituent (Mol) –

• product (Mol) –

• dummy_index (int) –

• attached_index (int) –

• core_indices (list[int]) –

• substituent_indices (list[int]) –

attached_index: int

The index of the attached atom of the substituent.

core: Mol

The core molecule.

core_indices: list[int]

The indices of atoms in product, which are from the core.

dummy_index: int

The index of the dummy atom.

product: Mol

The combination of the core and substituent.

substituent: Mol

The substituent molecule.

substituent_indices: list[int]

The indices of atoms in product, which are from the substituent.