Author

Lukas Turcani

Documentation

https://vabene.readthedocs.io

Vabene

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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

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)

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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.