rcx_tk.alkanes
==============

.. py:module:: rcx_tk.alkanes


Functions
---------

.. autoapisummary::

   rcx_tk.alkanes.process_alkane_file
   rcx_tk.alkanes.process_alkanes


Module Contents
---------------

.. py:function:: process_alkane_file(file_path: str, out_path: str) -> None

   Processes an alkane file, keeping and renaming specific columns.

   :param file_path: A path to the alkane file.
   :type file_path: str
   :param out_path: A path where processed alkane file is exported.
   :type out_path: str


.. py:function:: process_alkanes(df: pandas.DataFrame, columns_to_keep: list[str] = {'Carbon number': 'carbon_number', 'RT (min)': 'rt'}) -> pandas.DataFrame

   Process dataframe with alkanes to fit the msdial format.

   :param df: Alkanes in MSDial format.
   :type df: pd.DataFrame
   :param columns_to_keep: List of columns to keep. Default for MSDial files.
   :type columns_to_keep: list[str]

   :returns: Transformed alkane file dataframe in format used at RCX.
   :rtype: pd.DataFrame