https://github.com/lukasturcani/jucombinator

https://github.com/lukasturcani/jucombinator

Last synced: about 1 month ago
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• Host: GitHub
• URL: https://github.com/lukasturcani/jucombinator
• Owner: lukasturcani
• Created: 2023-08-23T13:15:49.000Z (over 1 year ago)
• Default Branch: master
• Last Pushed: 2023-08-23T14:50:22.000Z (over 1 year ago)
• Last Synced: 2024-10-12T11:43:49.106Z (2 months ago)
• Language: Python
• Size: 19.5 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst

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README

        
Create all possible substitutions of a set of functional groups on a skeleton

structure.

Usage

=====

.. code-block:: python

  import jucombinator

  combinations = jucombinator.substitute(

      skeleton="c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1",

      substituents=["N(C)C", "O", "N", "S", "C", "F"],

      n=2,

  )

Intallation

===========

.. code-block:: bash

  pip install jucombinator