def testVectorDescriptors(self):
m = Chem.MolFromSmiles('CCCc1ccccc1')
results = rdMolDescriptors.BCUT2D(m)
names = ["BCUT2D_%s"%s for s in ('MWHI',"MWLOW","CHGHI","CHGLO",
"LOGPHI","LOGPLOW","MRHI","MRLOW")]
for i,n in enumerate(names):
f = getattr(Descriptors, n)
self.assertEqual(results[i], f(m))
results = rdMolDescriptors.CalcAUTOCORR2D(m)
names = ["AUTOCORR2D_%s"%str(i+1) for i in range(192)]
for i,n in enumerate(names):
f = getattr(Descriptors, n)
self.assertEqual(results[i], f(m))
def testVectorDescriptorsInDescList(self):
# First try only bcuts should exist
descriptors = set([n for n,_ in Descriptors.descList])
names = set(["BCUT2D_%s"%str(i+1) for i in range(8)])
self.assertEqual(descriptors.intersection(names), names)
Descriptors.setupAUTOCORRDescriptors()
descriptors2 = set([n for n,_ in Descriptors.descList])
self.assertEqual(descriptors2.intersection(descriptors), descriptors)
names = ["AUTOCORR2D_%s"%str(i+1) for i in range(192)]
self.assertEqual(descriptors.intersection(names), names)
def test1AUTOCORR2D(self):
# not really a 3D descriptor, but this was added at the same time
with open(os.path.join(self.dataDir, 'auto2D.out')) as refFile:
for i, m in enumerate(self.suppl):
if i > 10: break
nm = m.GetProp('_Name')
inl = refFile.readline()
split = inl.split('\t')
self.assertEqual(split[0], nm)
split.pop(0)
vs = rdMD.CalcAUTOCORR2D(m)
for rv, nv in zip(split, vs):
self.assertAlmostEqual(float(rv), nv, delta=0.05)
def testVectorDescriptors(self):
m = Chem.MolFromSmiles('CCCc1ccccc1')
results = rdMolDescriptors.BCUT2D(m)
names = [
"BCUT2D_%s" % s for s in ('MWHI', "MWLOW", "CHGHI", "CHGLO",
"LOGPHI", "LOGPLOW", "MRHI", "MRLOW")
]
for i, n in enumerate(names):
f = getattr(Descriptors, n)
self.assertEqual(results[i], f(m))
results = rdMolDescriptors.CalcAUTOCORR2D(m)
names = ["AUTOCORR2D_%s" % str(i + 1) for i in range(192)]
for i, n in enumerate(names):
f = getattr(Descriptors, n)
self.assertEqual(results[i], f(m))
def AutoCorr2D(mol):
from rdkit.Chem import rdMolDescriptors
vector = rdMolDescriptors.CalcAUTOCORR2D(mol)
return vector