• RE: Python for beginners

    In the Django Girls Tutorial is a very good Introduction to Python for beginners without programming experience.  

  • RE: Python for beginners

    On Michael Kennedy's blog is a very useful Python Cheat Sheet for beginning to intermediate Python developers.

  • Script to extract unique rings of a specified size from the CSD

    This is a script that for a given ring size searches the CSD for unique rings of that size and returns the results as a list of SMILES.

    Help: python ring_type_count.py --help

    Usage: python ring_type_count.py <ring_size>

    Only show top X unique rings: python ring_type_count.py --top <X> <ring_size>



    $ python ring_type_count.py --top 10 4
    Search time: 64.23s
    Number of molecules: 6408
    Count time: 269.61s

    Number of 4-rings: 9592
    Number of unique 4-rings 119

    SMILES                                                 count
    1 C1CCC1                                             5828
    2 C1CNC1                                             1406
    3 C1COC1                                               521
    4 N1PNP1                                                398
    5 C1Ccc1                                                 273
    6 c1ccc1                                                   160
    7 C1PCP1                                                  96
    8 C1CSC1                                                  93
    9 C1NPN1                                                  62
    10 C1CC=C1                                              54