hypothesis-rdkit 0.5.1

No project description provided

hypothesis-rdkit

A strategy to generate random molecules for the hypothesis testing framework.

Installation

pip install -U hypothesis-rdkit

Usage

The module hypothesis-rdkit provides a strategy for generating RDKit molecules. During the installation of the package, this strategy is linked to the rdkit.Chem.Mol type:

from hypothesis import given
from rdkit.Chem import Mol

@given(...)
def test_molecule_method(mol : Mol):
    # mol is a randomly generated molecule
    assert mol.GetNumAtoms() > 0

You can use the mols strategy directly for further customization:

from hypothesis import given  # import hypothesis before hypothesis_rdkit!
from hypothesis_rdkit import mols
from rdkit.Chem import GetMolFrags, Mol
from rdkit.Chem.rdMolDescriptors import CalcNumRotatableBonds

@given(mols(n_connected_components=2, max_num_rotatable_bonds=5))
def test_molecule_mixtures(mol : Mol):
    frags = GetMolFrags(mol, asMols=True)
    assert len(frags) == 2

    for frag in frags:
        assert CalcNumRotatableBonds(frag) <= 5