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from rdkit import RDConfig
import unittest
from rdkit import Chem
from rdkit.Chem import Draw, AllChem, rdDepictor
from rdkit.Chem.Draw import rdMolDraw2D
import sys
try:
from PyQt5.Qt import *
except ImportError:
# If we can't find Qt, there's nothing we can do
sip = None
else:
try:
# Prefer the PyQt5-bundled sip
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, QImage.Format_RGB32)
qptr = QPainter(qimg)
qptr._img = qimg
p = sip.unwrapinstance(qptr)
d2d = Draw.MolDraw2DFromQPainter_(250, 200, p)
d2d.DrawMolecule(m)
d2d._qptr = qptr
qimg.save("testImageFromPyQt-1.png")
qptr = None
def testBasics(self):
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, QImage.Format_RGB32)
qptr = QPainter(qimg)
qptr._img = qimg
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, QImage.Format_RGB32)
qptr = QPainter(qimg)
qptr._img = qimg
p = sip.unwrapinstance(qptr)
d2d = Draw.MolDraw2DFromQPainter_(250, 200, p, -1, -1)
d2d._ptr = qptr
raise ValueError("expected")
with self.assertRaises(ValueError):
testfunc()
def testMemory2(self):
def testfunc():
m = Chem.MolFromSmiles('c1ccccc1O')
Draw.PrepareMolForDrawing(m)
qimg = QImage(250, 200, QImage.Format_RGB32)
qptr = QPainter(qimg)
qptr._img = qimg
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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