stk.Alcohol
- class stk.Alcohol(oxygen, hydrogen, atom, bonders, deleters, placers=None)[source]
Bases:
GenericFunctionalGroup
Represents an alcohol functional group.
The structure of the functional group is given by the pseudo-SMILES
[atom][oxygen][hydrogen]
.Initialize a
Alcohol
instance.- Parameters:
Methods
Return a clone.
Get the atom to which the functional group is attached.
Yield the ids of all atoms in the functional group.
Yield all the atoms in the functional group.
Yield the ids of bonder atoms.
Yield bonder atoms in the functional group.
Yield the ids of core atoms held by the functional group.
Yield the ids of deleter atoms.
Yield the deleter atoms in the functional group.
Get the hydrogen atom.
Get the number of bonder atoms.
Get the oxygen atom.
Yield the ids of placer atoms.
Return a clone holding different atoms.
Return a clone holding different atom ids.
- get_atom()[source]
Get the atom to which the functional group is attached.
- Returns:
The atom to which the functional group is attached.
- Return type:
- get_atom_ids()
Yield the ids of all atoms in the functional group.
- get_atoms()
Yield all the atoms in the functional group.
- get_bonder_ids()
Yield the ids of bonder atoms.
- get_bonders()
Yield bonder atoms in the functional group.
These are atoms which have bonds added during
ConstructedMolecule
construction.
- get_core_atom_ids()
Yield the ids of core atoms held by the functional group.
See also
- get_deleter_ids()
Yield the ids of deleter atoms.
- get_deleters()
Yield the deleter atoms in the functional group.
These are atoms which are removed during
ConstructedMolecule
construction.
- get_num_bonders()
Get the number of bonder atoms.
- Returns:
The number of bonder atoms.
- Return type:
- get_placer_ids()
Yield the ids of placer atoms.
Placer atoms are those, which should be used to calculate the position of the functional group.
- with_atoms(atom_map)
Return a clone holding different atoms.