4.1.2. Chem¶
- class mod.AtomId¶
Representation of the chemical element of an atom.
- __init__(id=AtomIds.Invalid)¶
Construct an atom ID from an integer.
- Parameters:
id (int) – the atomic number to construct from, or
AtomIds.Invalidto explicitly signal an invalid atom. Must be at most the same value asAtomIds.Max.
- symbol¶
(Read-only) The symbol represented by the atom id.
- Type:
- Raises:
LogicErrorif the id is invalid.
- __int__()¶
Implicit conversion to an integer type.
- class mod.Isotope¶
Representation of the isotope of an atom.
- __init__()¶
- __init__(i)
Construct a representation of an isotope. If an isotope number is given, that specific one is constructed, otherwise the most abundant one is implicitly constructed.
Note
There is a difference between constructing the most abundant isotope implicitly and explicitly.
- Parameters:
i (int) – An isotope number for explicit construction. Passing -1 is equivalent to default-construction. The number must be either -1 or at least 1.
- __int__()¶
Implicit conversion to an integer type.
- class mod.Charge¶
Representation of the charge of an atom.
- __init__(c=0)¶
Construct a charge.
- Parameters:
c (int) – The charge to construct. Must be in the range \([-9, 9]\).
- __int__()¶
Implicit conversion to an integer type.
- class mod.AtomData¶
Representation of basic data of an atom.
- __init__(atomId=AtomIds.Invalid, isotope=Isotope(), charge=Charge(), radical=False)¶
Construct an atom data object.
- class mod.BondType¶
Representation of a bond type.
- Invalid¶
- Single¶
- Aromatic¶
- Double¶
- Triple¶
- __str__()¶
- Returns:
A string representation of the bond type adhering to the string encoding of bonds (see Molecule Encoding).
- Raises:
LogicErrorif the bond type isInvalid.
- 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.