chemistry_tools.formulae.dataarray

Attention

This module has the following additional requirements:

cawdrey>=0.1.7
mathematical>=0.1.13
pyparsing>=2.2.0
tabulate>=0.8.3

These can be installed as follows:

python -m pip install chemistry_tools[formulae]

Classes:

DataArray(formula, data)

A class that can output data as a pandas.DataFrame, to CSV, or as a pretty-printed table in a variety of formats.

class DataArray(formula, data)

Bases: FrozenOrderedDict

A class that can output data as a pandas.DataFrame, to CSV, or as a pretty-printed table in a variety of formats.

To use this class it must first be subclassed. Subclasses must implement as_array() which handles the conversion of the data to a list of lists of values.

Parameters

• formula (str) – The formula in hill notation

• data (Dict) – A dictionary of data to add to the internal FrozenOrderedDict

Methods:

__contains__(key)	Return key in self.
__eq__(other)	Return self == other.
__getitem__(key)	Return self[key].
__iter__()	Iterates over the dictionary’s keys
__len__()	Returns the number of keys in the dictionary.
__repr__()	Return a string representation of the DataArray.
__str__()	Return str(self).
as_array(sort_by[, reverse])	Must be implemented in subclasses to hand the conversion of the data to a list of lists of values.
as_csv(*args[, sep])	Returns the data as a CSV formatted string.
as_dataframe(*args, **kwargs)	Returns the isotope distribution data as a pandas.DataFrame.
as_table(*args, **kwargs)	Returns the isotope distribution data as a table using tabulate.
copy(*args, **kwargs)	Return a copy of the FrozenOrderedDict.
fromkeys(iterable[, value])	Create a new dictionary with keys from iterable and values set to value.
get(k[, default])	Return the value for k if k is in the dictionary, else default.
items()	Returns a set-like object providing a view on the FrozenOrderedDict’s items.
keys()	Returns a set-like object providing a view on the FrozenOrderedDict’s keys.
values()	Returns an object providing a view on the FrozenOrderedDict’s values.

__contains__(key)

Return key in self.

Parameters

key (object)

Return type

bool

__eq__(other)

Return self == other.

Return type

bool

__getitem__(key)

Return self[key].

Parameters

key (~KT)

Return type

~VT

__iter__()

Iterates over the dictionary’s keys

Return type

Iterator[~KT]

__len__()

Returns the number of keys in the dictionary.

Return type

int

__repr__()

Return a string representation of the DataArray.

Return type

str

__str__()

Return str(self).

Return type

str

abstract as_array(sort_by, reverse=False)

Must be implemented in subclasses to hand the conversion of the data to a list of lists of values.

Parameters

• sort_by (Any)

• reverse (bool) – Default False.

Return type

List[List[Any]]

as_csv(*args, sep=',', **kwargs)

Returns the data as a CSV formatted string.

Parameters

• *args – Arguments passed to as_array().

• sep (str) – The separator for the CSV data. Default ','.

• **kwargs – Additional keyword arguments passed to as_array().

Return type

str

as_dataframe(*args, **kwargs)

Returns the isotope distribution data as a pandas.DataFrame.

Any arguments taken by as_array() can also be used here.

Return type

DataFrame

as_table(*args, **kwargs)

Returns the isotope distribution data as a table using tabulate.

Any arguments taken by as_array() can also be used here.

Additionally, any valid keyword argument for tabulate.tabulate() can be used.

Return type

str

copy(*args, **kwargs)

Return a copy of the FrozenOrderedDict.

Parameters

• args

• kwargs

classmethod fromkeys(iterable, value=None)

Create a new dictionary with keys from iterable and values set to value.

get(k, default=None)

Return the value for k if k is in the dictionary, else default.

Parameters

• k – The key to return the value for.

• default – The value to return if key is not in the dictionary. Default None.

items()

Returns a set-like object providing a view on the FrozenOrderedDict’s items.

Return type

AbstractSet[Tuple[~KT, ~VT]]

keys()

Returns a set-like object providing a view on the FrozenOrderedDict’s keys.

Return type

AbstractSet[~KT]

values()

Returns an object providing a view on the FrozenOrderedDict’s values.

Return type

ValuesView[~VT]