Develop utility command line script to read single cif and write coordinate files/images etc.
What
- Want a command line script so a user can read in any ccd cif and
- write a sdf if they want to - with options for ideal/model coordinates, hydrogen, alias on off
- write a pdb file with options ...
- write an image with options ....
- Display properties about the molecule - lipinski things - num rings, rotable bonds etc. etc.
How
- The command line arguments and the help text for each must be proposed as a comment on this page. The proposal must be agreed to before any coding is done!
- Script is to use argparse
- All points except 2 in https://ajminich.com/2013/08/01/10-things-i-wish-every-python-script-did/ must be followed.
- Can you unit test a command line script?
- If there are exceptions (file does not exist etc.) catch them produce a sensible error message to the user and call
sys.exit(1)
to indicate to the calling process there was problem.
Edited by Oliver Smart