| Author: | Lukas Turcani |
|---|---|
| Documentation: | https://vabene.readthedocs.io |
)
vabene is a Python library for creating molecular graphs, which
obey user-defined valence restrictions. You can install it with:
pip install vabene
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)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.