https://github.com/lukasturcani/vabene

Make valid molecular graphs!
https://github.com/lukasturcani/vabene

chemistry molecule molecule-builder

Last synced: 2 months ago
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Make valid molecular graphs!

• Host: GitHub
• URL: https://github.com/lukasturcani/vabene
• Owner: lukasturcani
• License: mit
• Created: 2020-04-14T11:43:22.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2024-03-08T16:38:27.000Z (10 months ago)
• Last Synced: 2024-09-28T20:02:12.237Z (3 months ago)
• Topics: chemistry, molecule, molecule-builder
• Language: Python
• Homepage:
• Size: 71.3 KB
• Stars: 22
• Watchers: 2
• Forks: 4
• Open Issues: 0
• Metadata Files:
  • Readme: readme.rst
  • License: license

Awesome Lists containing this project

README

        
:Author: Lukas Turcani

:Documentation: https://vabene.readthedocs.io

.. image:: https://i.imgur.com/ifNvkO4.jpg

Vabene

======

.. image:: https://travis-ci.com/lukasturcani/vabene.svg?branch=master

    :target: https://travis-ci.com/github/lukasturcani/vabene

.. image:: https://readthedocs.org/projects/vabene/badge/?version=latest

    :target: https://vabene.readthedocs.io

.. image:: https://img.shields.io/lgtm/grade/python/g/lukasturcani/vabene.svg?logo=lgtm&logoWidth=18)

    :target: https://lgtm.com/projects/g/lukasturcani/vabene

----

``vabene`` is a Python library for creating molecular graphs, which

obey user-defined valence restrictions. You can install it with::

    pip install vabene

Simple Example

---------------

This is a quick demonstration of the API, look at the docs for more

detailed examples

.. code-block:: python

    import vabene as vb

    atom_factory = vb.RandomAtomFactory(

        # The atoms, which are randomly picked for use in our molecular

        # graph. Each atom can be picked multiple times.

        # vb.Atom(atomic_number, charge, max_valence)

        atoms=(vb.Atom(6, 0, 4), vb.Atom(7, 0, 3)),

        # The total number of atoms the factory will produce.

        num_atoms=10,

    )

    # The atoms our molecular graph will use.

    atoms = tuple(atom_factory.get_atoms())

    # Used to generate a random set of bonds for our atoms.

    bond_factory = vb.RandomBondFactory()

    bonds = bond_factory.get_bonds(atoms)

    # Our molecular graph.

    molecule = vb.Molecule(atoms, bonds)

----

Other atom and bond factories will be added in the future. For example,

factories which can be used to produce an exhaustive set of possible

molecular graphs, which fulfill user-defined restrictions.