Extended Connectivity Fingerprints (ECFPs)
==========================================

The script *gen_ecfp.py* generates and outputs the *Extended Connectivity Fingerprint* (ECFP) :cite:`doi:10.1021/ci100050t` of molecules
read from a specified input file.

**Synopsis**

  :program:`python` *gen_ecfp.py* [-h] -i <file> -o <file> [-n <integer>] [-r <integer>] [-y] [-c]

**Mandatory options**

 -i <file>

    Input molecule file

 -o <file>

    Fingerprint output file

**Other options**

 -h, --help

    Show help message and exit
 
 -n <integer>

    Fingerprint size in bits (default: 1024)

 -r <integer>

    Max. atom environment radius in number of bonds (default: 2)

 -y

    Do not ignore hydrogens (by default, the fingerprint is generated for the H-deplete
    molecular graph)

 -c

    Include atom chirality (by default, atom chirality is not considered)

**Code**

.. literalinclude:: /downloads/gen_ecfp.py
   :language: python
   :linenos:
   :lines: 21-

:download:`Download source file</downloads/gen_ecfp.py>`