The Package

To start using scikit-chem, the package to import is skchem:



In [1]:

    
import skchem

The different functionalities are arranged in subpackages:



In [2]:

    
skchem.__all__









    Out[2]:





['core',
 'filters',
 'data',
 'descriptors',
 'io',
 'vis',
 'cross_validation',
 'standardizers',
 'interact',
 'pipeline']

These are all imported as soon as the base package is imported, so everything is ready to use right away:



In [3]:

    
skchem.core.Mol()









    Out[3]:





<Mol name="None" formula="" at 0x11d01d538>