def testDrawRDKit(self): m = Chem.MolFromSmiles('c1ccccc1CC1CC1') bi = {} rdkfp = Chem.RDKFingerprint(m, maxPath=5, bitInfo=bi) self.assertTrue(1553 in bi) svg1 = Draw.DrawRDKitBit(m, 1553, bi) path = bi[1553][0] svg2 = Draw.DrawRDKitEnv(m, path) self.assertEqual(svg1, svg2) self.assertTrue("style='fill:#E5E533;" in svg1) self.assertFalse("style='fill:#CCCCCC;" in svg1) self.assertFalse("style='fill:#9999E5;" in svg1) with self.assertRaises(KeyError): Draw.DrawRDKitBit(m, 32, bi)
def testDrawRDKit(self): m = Chem.MolFromSmiles('c1ccccc1CC1CC1') bi = {} _ = Chem.RDKFingerprint(m, maxPath=5, bitInfo=bi) self.assertTrue(1553 in bi) svg1 = Draw.DrawRDKitBit(m, 1553, bi) path = bi[1553][0] svg2 = Draw.DrawRDKitEnv(m, path) self.assertEqual(svg1, svg2) self.assertTrue("style='fill:#E5E533;" in svg1) self.assertFalse("style='fill:#CCCCCC;" in svg1) self.assertFalse("style='fill:#9999E5;" in svg1) with self.assertRaises(KeyError): Draw.DrawRDKitBit(m, 32, bi) if hasattr(Draw, 'MolDraw2DCairo'): # Github #3796: make sure we aren't trying to generate metadata: png = Draw.DrawRDKitBit(m, 1553, bi, useSVG=False) self.assertIn(b'PNG', png) self.assertIsNone(Chem.MolFromPNGString(png))