def test_convertToMolecule(self): from moleculekit.molecule import mol_equal sm = SmallMol(self.benzamidine_mol2) mol = sm.toMolecule(formalcharges=False) assert mol_equal(sm, mol, exceptFields=['serial', 'name'], _logger=False)
def test_align(self): from moleculekit.util import rotationMatrix import numpy as np sm = SmallMol(self.benzamidine_mol2) mol = sm.toMolecule() mol.rotateBy(rotationMatrix([1, 0, 0], 3.14)) sm.align(mol) assert (np.abs(sm._coords) - np.abs(mol.coords)).max() # I need to do the abs of the coords since it's a symmetrical molecule
def test_convertToMolecule(self): from moleculekit.molecule import mol_equal sm = SmallMol(self.benzamidine_mol2) mol = sm.toMolecule() assert mol_equal(sm, mol, exceptFields=["serial", "name"], _logger=False)