Many of us in the group use python as our primary programming language. It is in my opinion an awesome language for lots of reasons. However what happens when you write an application and want to share it with the world? Simply distributing the source code requires a great deal of configuration by the end user. I’m sure you’ve all been there, you have version 1.5.1 they use version 1.6.3. However to download and install this breaks every other bit of code you are using. Creating virtual environments can help towards this, but then do you really want to go towards all the hassle of this for every application you want to use? In the end I have given up trying on a number of projects, which is a fate you would never want for your own code!

From my point of view there are three ways of counteracting this issue.

1. Make limited use of libraries and imports
2. Have incredibly clear instructions on how to set up the virtual env
3. Freeze your code!

The first solution is sometimes just not possible or desirable. For example if you want to use a web framework or connect to third party database engines. The second could be massively time consuming and it is virtually impossible to cover all bases. For example, RDKit, my favourite cheminformatics package, has a lengthy install process with platform specific quirks and many of its own dependencies.

In my project I opted for solution number three. I use PyInstaller however there are many others available (cx_freeze, py2app, py2exe). I used PyInstaller because my application uses the Django project and they offer extra Django support. Also PyInstaller is cross-platform, allowing me (in theory) to package applications for Windows, Mac and Linux using the same protocol.

Here I will briefly outline how to set freeze your code using PyInstaller. This application validates a smiles string and shows you the RDKit canonical form of the smiles string.
This is the structure of the code:

src/
  main.py
  module/
    __init__.py
    functions.py
build/
dist/

main.py is:

import sys
from module.functions import my_fun
if len(sys.argv) > 1:
  smiles = sys.argv[1]
  print my_fun(smiles)
else:
  print "No smiles string requested for validation"

functions.py is:

from rdkit import Chem
def my_fun(smiles):
  mol = Chem.MolFromSmiles(smiles)
  if mol is None:
    return "Invalid smiles"
  else:
    return "Valid smiles IN:  " + smiles + "  OUT: " + Chem.MolToSmiles(mol,isomericSmiles=True) 

1. Download and install PyInstaller 
2. Type the following (assuming main.py is your python script)

pyinstaller src\main.py --name frozen.exe --onefile

This will produce a the following directory structure:

src/
  main.py
  module/
    functions.py
build/
  frozen/
dist/
  frozen.exe
frozen.spec

frozen.spec is a file containing the options for building the application:

a = Analysis(['src\\main.py'],
             pathex=['P:\\PATH\\TO\\HEAD'],
             hiddenimports=[],
             hookspath=None,
             runtime_hooks=None)
pyz = PYZ(a.pure)
exe = EXE(pyz,
          a.scripts,
          a.binaries,
          a.zipfiles,
          a.datas,
          name='frozen.exe',
          debug=False,
          strip=None,
          upx=True,
          console=True )

“build” contains files used in the building of the executable

“dist” contains the executable that you can distribute freely around. Because I used the “–onefile” option above it creates one single .exe file. This makes the file very easy to ship – HOWEVER for large programmes this isn’t totally ideal. All the dependencies are compressed into the .exe and uncompressed into a temporary folder at runtime. If there are lots of files, this process can be VERY slow.

So now we can run the program:

dist/frozen.exe c1ccccc1 

Running dist/frozen.exe returns the error: ImportError: numpy.core.multiarray failed to import
This is because the RDKit uses this module and it is not packaged up in the frozen code. The easiest way to resolve this is to include this import in main.py:

from rdkit import Chem
import numpy
import sys
from module.functions import my_fun
if len(sys.argv) > 1:
  smiles = sys.argv[1]
  print my_fun(smiles)
else:
  print "No smiles string requested for validation"

And there you have it. “frozen.exe” can be passed around to anyone using windows (in this case) and will work on their box.

Obviously this is a very simple application. However I have used this to package Django applications, using Tornado web servers and with multiple complex dependencies to produce native windows desktop applications. It works! Any questions, post below!

Author

• 
  Anthony Bradley

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