/Renumbering

Code to renumber molecules having same main structural framework with same number

Primary LanguagePython

Build Status codecov

Renumbering

Python module for renumber molecules having same main structural framework with same number

Getting started

You need a setup.py file in the main directory. You need pip which can be downloaded by

sudo apt-get install python-pip 

pip can be later used to download the essential packages for python. Basically pip is a 'apt-get' or google store kind of thing for python libraries.

U need a init.py file in the main directory having all the codes. One is included and you can have a look.

To install the module,

pip install -e .

on the main directory.

Testing

Now install pytest for python 2.7 In the test folder make a test file. One is already made with a assert true so that it passes now. We need more tests.

sudo apt install python-logilab-common
sudo apt-get  install python-pytest

Finally to test the test:

python -m pytest test_orient.py