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from rdkit import RDConfig
import unittest
from rdkit import Chem
from rdkit.Chem import Draw,AllChem
from rdkit.Chem.Draw import rdMolDraw2D
class TestCase(unittest.TestCase):
def setUp(self) :
pass
def test1(self) :
m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C')
AllChem.Compute2DCoords(m)
d = Draw.MolDraw2DSVG(300,300)
d.DrawMolecule(m)
d.FinishDrawing()
txt = d.GetDrawingText()
self.assertTrue(txt.find("<svg:svg")!=-1)
self.assertTrue(txt.find("</svg:svg>")!=-1)
def test2(self) :
m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C')
AllChem.Compute2DCoords(m)
d = Draw.MolDraw2DSVG(300,300)
do = d.drawOptions()
do.atomLabels[3]='foolabel'
d.DrawMolecule(m)
d.FinishDrawing()
txt = d.GetDrawingText()
self.assertTrue(txt.find("foolabel")!=-1)
def testGithubIssue571(self) :
if not hasattr(Draw,'MolDraw2DCairo'):
return
m = Chem.MolFromSmiles('c1ccc(C)c(C)c1C')
AllChem.Compute2DCoords(m)
d = Draw.MolDraw2DCairo(300,300)
d.DrawMolecule(m)
d.FinishDrawing()
txt = d.GetDrawingText()
def testPrepareForDrawing(self):
m = Chem.MolFromSmiles('c1ccccc1[C@H](F)Cl')
nm = rdMolDraw2D.PrepareMolForDrawing(m)
self.assertEqual(nm.GetNumAtoms(),9)
self.assertEqual(nm.GetNumConformers(),1)
m = Chem.MolFromSmiles('C1CC[C@H]2NCCCC2C1')
nm = rdMolDraw2D.PrepareMolForDrawing(m)
self.assertEqual(nm.GetNumAtoms(),11)
self.assertEqual(nm.GetNumConformers(),1)
nm = rdMolDraw2D.PrepareMolForDrawing(m,addChiralHs=False)
self.assertEqual(nm.GetNumAtoms(),10)
self.assertEqual(nm.GetNumConformers(),1)
def testRepeatedPrepareForDrawingCalls(self):
m = Chem.MolFromMolBlock("""
11280715312D 1 1.00000 0.00000 0
33 36 0 1 0 999 V2000
7.6125 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0
7.0917 -6.0917 0.0000 C 0 0 1 0 0 0 0 0 0
6.4792 -6.8917 0.0000 C 0 0 2 0 0 0 0 0 0
8.1292 -6.0792 0.0000 N 0 0 0 0 0 0 0 0 0
5.5042 -6.8917 0.0000 C 0 0 3 0 0 0 0 0 0
11.2375 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0
9.6792 -5.1667 0.0000 N 0 0 3 0 0 0 0 0 0
5.9917 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0
7.6042 -5.1917 0.0000 O 0 0 0 0 0 0 0 0 0
10.7167 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0
6.2917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0
6.5750 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0
10.2000 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0
8.6500 -5.7792 0.0000 C 0 0 3 0 0 0 0 0 0
8.6417 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0
9.1667 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0
9.6875 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0
9.1542 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0
5.6917 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0
5.2042 -7.4042 0.0000 F 0 0 0 0 0 0 0 0 0
4.9875 -6.5917 0.0000 F 0 0 0 0 0 0 0 0 0
7.5167 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0
11.7542 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0
11.2417 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0
10.7250 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0
6.5750 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0
6.0542 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0
11.7667 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0
12.2750 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0
6.0542 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0
5.5375 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0
5.5375 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0
6.3167 -6.3042 0.0000 H 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0
3 2 1 0 0 0
4 1 1 0 0 0
5 8 1 0 0 0
6 10 1 0 0 0
7 17 1 0 0 0
8 3 1 0 0 0
9 1 2 0 0 0
10 13 1 0 0 0
11 3 1 0 0 0
12 2 1 0 0 0
13 7 1 0 0 0
14 4 1 0 0 0
15 14 1 0 0 0
16 14 1 0 0 0
17 16 1 0 0 0
18 15 1 0 0 0
19 11 1 0 0 0
20 5 1 0 0 0
21 5 1 0 0 0
2 22 1 6 0 0
23 6 2 0 0 0
24 25 1 0 0 0
25 10 2 0 0 0
26 12 1 0 0 0
27 12 2 0 0 0
28 24 2 0 0 0
29 23 1 0 0 0
30 26 2 0 0 0
31 27 1 0 0 0
32 31 2 0 0 0
3 33 1 6 0 0
7 18 1 0 0 0
19 5 1 0 0 0
32 30 1 0 0 0
28 23 1 0 0 0
M END""")
nm = Draw.PrepareMolForDrawing(m)
self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondType(),Chem.BondType.SINGLE)
self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondDir(),Chem.BondDir.NONE)
self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondType(),Chem.BondType.SINGLE)
self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondDir(),Chem.BondDir.BEGINWEDGE)
nm = Draw.PrepareMolForDrawing(nm)
self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondType(),Chem.BondType.SINGLE)
self.assertEqual(nm.GetBondBetweenAtoms(2,1).GetBondDir(),Chem.BondDir.NONE)
self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondType(),Chem.BondType.SINGLE)
self.assertEqual(nm.GetBondBetweenAtoms(2,7).GetBondDir(),Chem.BondDir.BEGINWEDGE)
if __name__=="__main__":
unittest.main()
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