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.. _pandas:
*pandas* integration
====================
Getting *pandas*
----------------
*pandas* must be installed to use its functionality from within PubChemPy. The easiest way is to use pip::
pip install pandas
See the `pandas documentation`_ for more information.
Usage
-----
It is possible for ``get_compounds``, ``get_substances`` and ``get_properties`` to return a pandas DataFrame::
df1 = pcp.get_compounds('C20H41Br', 'formula', as_dataframe=True)
df2 = pcp.get_substances([1, 2, 3, 4], as_dataframe=True)
df3 = pcp.get_properties(['isomeric_smiles', 'xlogp', 'rotatable_bond_count'], 'C20H41Br', 'formula', as_dataframe=True)
An existing list of Compound objects can be converted into a dataframe, optionally specifying the desired columns::
cs = pcp.get_compounds('C20H41Br', 'formula')
df4 = pcp.compounds_to_frame(cs, properties=['isomeric_smiles', 'xlogp', 'rotatable_bond_count'])
.. _`pandas documentation`: http://pandas.pydata.org/pandas-docs/stable/
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