hypothesis-rdkit 0.1

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hypothesis-rdkit

Installation

pip install -U hypothesis-rdkit

Usage

The module hypothesis-rdkit provides a strategy for the 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):
    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

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