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import sys
import unittest
from rdkit import Chem
from rdkit import RDConfig
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from rdkit.Chem import rdDepictor
from rdkit.Chem.Draw import rdMolDraw2DQt
try:
if rdMolDraw2DQt.rdkitQtVersion.startswith('6'):
from PyQt6.QtGui import *
Format_RGB32 = QImage.Format.Format_RGB32
else:
from PyQt5.Qt import *
Format_RGB32 = QImage.Format_RGB32
except ImportError:
# If we can't find Qt, there's nothing we can do
sip = None
else:
try:
# Prefer the PyQt-bundled sip
if rdMolDraw2DQt.rdkitQtVersion.startswith('6'):
from PyQt6 import sip
else:
from PyQt5 import sip
except ImportError:
# No bundled sip, try the standalone package
try:
import sip
except ImportError:
# No sip at all
sip = None
@unittest.skipIf(sip is None, "skipping tests because pyqt is not installed")
class TestCase(unittest.TestCase):
def setUp(self):
pass
def testSIPBasics(self):
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, Format_RGB32)
with QPainter(qimg) as qptr:
p = sip.unwrapinstance(qptr)
d2d = rdMolDraw2DQt.MolDraw2DFromQPainter_(250, 200, p)
d2d.DrawMolecule(m)
qimg.save("testImageFromPyQt-1.png")
def testBasics(self):
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, Format_RGB32)
with QPainter(qimg) as qptr:
d2d = Draw.MolDraw2DFromQPainter(qptr)
d2d.DrawMolecule(m)
qimg.save("testImageFromPyQt-2.png")
def testMemory1(self):
def testfunc():
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, Format_RGB32)
with QPainter(qimg) as qptr:
p = sip.unwrapinstance(qptr)
d2d = rdMolDraw2DQt.MolDraw2DFromQPainter_(250, 200, p, -1, -1)
raise ValueError("expected")
with self.assertRaises(ValueError):
testfunc()
def testMemory2(self):
def testfunc():
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, Format_RGB32)
with QPainter(qimg) as qptr:
d2d = Draw.MolDraw2DFromQPainter(qptr)
raise ValueError("expected")
with self.assertRaises(ValueError):
testfunc()
if __name__ == "__main__":
if sip is not None:
app = QGuiApplication(sys.argv)
unittest.main()
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