Source code for stk.molecular.functional_groups.functional_groups.aldehyde



from .generic_functional_group import GenericFunctionalGroup

[docs]class Aldehyde(GenericFunctionalGroup): """ Represents an aldehyde functional group. The structure of the functional group is given by the pseudo-SMILES ``[atom][carbon](=[oxygen])[hydrogen]``. """
[docs] def __init__( self, carbon, oxygen, hydrogen, atom, bonders, deleters, placers=None, ): """ Initialize a :class:`.Aldehyde` instance. Parameters ---------- carbon : :class:`.C` The carbon atom. oxygen : :class:`.O` The oxygen atom. hydrogen : :class:`.H` The hydrogen atom. atom : :class:`.Atom` The atom to which the functional group is attached. bonders : :class:`tuple` of :class:`.Atom` The bonder atoms. deleters : :class:`tuple` of :class:`.Atom` The deleter atoms. placers : :class:`tuple` of :class:`.Atom`, optional The placer atoms. If ``None`` the `bonders` will be used. """ self._carbon = carbon self._oxygen = oxygen self._hydrogen = hydrogen self._atom = atom atoms = (carbon, oxygen, hydrogen, atom) super().__init__( atoms=atoms, bonders=bonders, deleters=deleters, placers=bonders if placers is None else placers, )
[docs] def get_carbon(self): """ Get the carbon atom. Returns ------- :class:`.C` The carbon atom. """ return self._carbon
[docs] def get_oxygen(self): """ Get the oxygen atom. Returns ------- :class:`.O` The oxygen atom. """ return self._oxygen
[docs] def get_hydrogen(self): """ Get the hydrogen atom. Returns ------- :class:`.H` The hydrogen atom. """ return self._hydrogen
[docs] def get_atom(self): """ Get the atom to which the functional group is attached. Returns ------- :class:`.Atom` The atom to which the functional group is attached. """ return self._atom
[docs] def with_atoms(self, atom_map): clone = super().with_atoms(atom_map) clone._carbon = atom_map.get( self._carbon.get_id(), self._carbon, ) clone._oxygen = atom_map.get( self._oxygen.get_id(), self._oxygen, ) clone._hydrogen = atom_map.get( self._hydrogen.get_id(), self._hydrogen, ) clone._atom = atom_map.get( self._atom.get_id(), self._atom, ) return clone
[docs] def clone(self): clone = super().clone() clone._carbon = self._carbon clone._oxygen = self._oxygen clone._hydrogen = self._hydrogen clone._atom = self._atom return clone
def __repr__(self): return ( f'{self.__class__.__name__}(' f'{self._carbon}, {self._oxygen}, {self._hydrogen}, ' f'{self._atom}, bonders={self._bonders}, ' f'deleters={self._deleters})' )