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add "number of descriptors" section to README.rst
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philopon committed Apr 26, 2018
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Expand Up @@ -24,6 +24,18 @@ molecular descriptor calculator.
.. image:: https://img.shields.io/badge/doi-10.1186%2Fs13321--018--0258--y-blue.svg
:target: https://doi.org/10.1186/s13321-018-0258-y

number of descriptors
---------------------
.. code:: python
>>> from mordred import Calculator, descriptors
>>> n_all = len(Calculator(descriptors, ignore_3D=False).descriptors)
>>> n_2D = len(Calculator(descriptors, ignore_3D=True).descriptors)
>>> print("2D: {:5}\n3D: {:5}\n------------\ntotal: {:5}".format(n_2D, n_all - n_2D, n_all))
2D: 1613
3D: 212
------------
total: 1825
Installation
------------
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