Metadata-Version: 2.1
Name: jucombinator
Version: 0.2.0
Classifier: Programming Language :: Rust
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
Requires-Dist: rdkit
Requires-Dist: black ; extra == 'dev'
Requires-Dist: ruff ; extra == 'dev'
Requires-Dist: mypy ; extra == 'dev'
Requires-Dist: pytest ; extra == 'dev'
Provides-Extra: dev
Requires-Python: >=3.7
Description-Content-Type: text/x-rst; charset=UTF-8

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

