@Test public void bondStereoCisUnspec() { QueryAtomContainer mol = new QueryAtomContainer(null); assertTrue(Smarts.parse(mol, "C/C=C\\?C")); assertThat(Smarts.generate(mol), is("C/C=C\\?C")); // not trans same as cis/unspec mol.removeAllElements(); assertTrue(Smarts.parse(mol, "C/C=C!/C")); assertThat(Smarts.generate(mol), is("C/C=C\\?C")); }
@Test public void bondStereoTransUnspec() { QueryAtomContainer mol = new QueryAtomContainer(null); assertTrue(Smarts.parse(mol, "C/?C=C/C")); assertThat(Smarts.generate(mol), is("C/C=C/?C")); // not cis same as trans/unspec mol.removeAllElements(); assertTrue(Smarts.parse(mol, "C/C=C!\\C")); assertThat(Smarts.generate(mol), is("C/C=C/?C")); }