chemcoord.Cartesian.iloc¶
-
Cartesian.
iloc
¶ Label based indexing
The indexing behaves like Indexing and Selecting data in Pandas. You can slice with
loc()
,iloc()
andCartesian[...]
. The only question is about the return type. If the information in the columns is enough to draw a molecule, an instance of the own class (e.g.Cartesian
) is returned. If the information in the columns is not enough to draw a molecule, there are two cases to consider:This means that:
molecule.loc[:, ['atom', 'x', 'y', 'z']]
returns aCartesian
.molecule.loc[:, ['atom', 'x']]
returns apandas.DataFrame
.molecule.loc[:, 'atom']
returns apandas.Series
.