def testDrawMorgan(self):
m = Chem.MolFromSmiles('c1ccccc1CC1CC1')
bi = {}
_ = rdMolDescriptors.GetMorganFingerprintAsBitVect(m,
radius=2,
bitInfo=bi)
self.assertTrue(872 in bi)
svg1 = Draw.DrawMorganBit(m, 872, bi)
aid, r = bi[872][0]
svg2 = Draw.DrawMorganEnv(m, aid, r)
self.assertEqual(svg1, svg2)
self.assertTrue("style='fill:#CCCCCC;" in svg1)
self.assertTrue("style='fill:#E5E533;" in svg1)
self.assertTrue("style='fill:#9999E5;" in svg1)
svg1 = Draw.DrawMorganBit(m, 872, bi, centerColor=None)
aid, r = bi[872][0]
svg2 = Draw.DrawMorganEnv(m, aid, r, centerColor=None)
self.assertEqual(svg1, svg2)
self.assertTrue("style='fill:#CCCCCC;" in svg1)
self.assertTrue("style='fill:#E5E533;" in svg1)
self.assertFalse("style='fill:#9999E5;" in svg1)
with self.assertRaises(KeyError):
Draw.DrawMorganBit(m, 32, bi)
if hasattr(Draw, 'MolDraw2DCairo'):
# Github #3796: make sure we aren't trying to generate metadata:
png = Draw.DrawMorganBit(m, 872, bi, useSVG=False)
self.assertIn(b'PNG', png)
self.assertIsNone(Chem.MolFromPNGString(png))
def testDrawMorgan(self):
from rdkit.Chem import rdMolDescriptors
m = Chem.MolFromSmiles('c1ccccc1CC1CC1')
bi = {}
fp = rdMolDescriptors.GetMorganFingerprintAsBitVect(m,
radius=2,
bitInfo=bi)
self.assertTrue(872 in bi)
svg1 = Draw.DrawMorganBit(m, 872, bi)
aid, r = bi[872][0]
svg2 = Draw.DrawMorganEnv(m, aid, r)
self.assertEqual(svg1, svg2)
self.assertTrue("style='fill:#CCCCCC;" in svg1)
self.assertTrue("style='fill:#E5E533;" in svg1)
self.assertTrue("style='fill:#9999E5;" in svg1)
svg1 = Draw.DrawMorganBit(m, 872, bi, centerColor=None)
aid, r = bi[872][0]
svg2 = Draw.DrawMorganEnv(m, aid, r, centerColor=None)
self.assertEqual(svg1, svg2)
self.assertTrue("style='fill:#CCCCCC;" in svg1)
self.assertTrue("style='fill:#E5E533;" in svg1)
self.assertFalse("style='fill:#9999E5;" in svg1)
with self.assertRaises(KeyError):
Draw.DrawMorganBit(m, 32, bi)
