public void BondStereoTransUnspec() { var mol = new QueryAtomContainer(); Assert.IsTrue(Smarts.Parse(mol, "C/?C=C/C")); Assert.AreEqual("C/C=C/?C", Smarts.Generate(mol)); // not cis same as trans/unspec mol.RemoveAllElements(); Assert.IsTrue(Smarts.Parse(mol, "C/C=C!\\C")); Assert.AreEqual("C/C=C/?C", Smarts.Generate(mol)); }
public void BondStereoCisUnspec() { var mol = new QueryAtomContainer(null); Assert.IsTrue(Smarts.Parse(mol, "C/C=C\\?C")); Assert.AreEqual("C/C=C\\?C", Smarts.Generate(mol)); // not trans same as cis/unspec mol.RemoveAllElements(); Assert.IsTrue(Smarts.Parse(mol, "C/C=C!/C")); Assert.AreEqual("C/C=C\\?C", Smarts.Generate(mol)); }