3.1.1. Chem

3.1.1.1. Class AtomId

class mod.AtomId

Representation of the chemical element of an atom.

__init__(self)

Construct an AtomIds.Invalid atom id.

__init__(self, id)

Construct a specific atom id. Pre-condition: the id must be at most that of AtomIds.Max.

__int__(self)

Implicit conversion to an integer type.

3.1.1.2. Class Charge

class mod.Charge

Representation of the charge of an atom.

__init__(self)

Construct a neutral charge.

__init__(self, c)

Construct a specific charge. Pre-condition: the charge must be in the range \([-9, 9]\).

__init__(self)

Implicit conversion to an integer type.

3.1.1.3. Class AtomData

class mod.AtomData

Representation of basic data of an atom.

__init__(self)

Construct atom data with AtomIds::Invalid atom id and neutral charge.

__init__(self, atomId)

Construct atom data with neutral charge, no radical, and the given atom id.

__init__(self, atomId, charge)

Construct atom data with given atom id and charge.

charge

(Read-only) The charge.

Type:Charge

3.1.1.4. Class BondType

class mod.BondType

Representation of a bond type.

Invalid
Single
Aromatic
Double
Triple
__str__(self)
Returns:A string representation of the bond type adhering to the string encoding of bonds (see Molecule Encoding).
Raises:LogicError if the bond type is Invalid.

3.1.1.5. Class AtomIds

class mod.AtomIds

This class contains constants for each chemical element, both as their abbreviations and their full names. Two additional constants are provided for convenience.

Invalid

Constant for the invalid atom id.

Type:AtomId
Max

An atom id equal to the atom id with the maximum valid id.

Type:AtomId