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>