def use_mordred(mols, descs=None):
if descs is None:
calc = Calculator(descriptors, ignore_3D=True)
df = pd.DataFrame(calc.pandas(mols,quiet=True).fill_missing().dropna(axis='columns'),dtype=np.float64)
return df
else:
calc = Calculator(descriptors, ignore_3D=True)
calc.descriptors = [d for d in calc.descriptors if str(d) in descs]
df = pd.DataFrame(calc.pandas(mols,quiet=True).fill_missing().dropna(axis='columns'),dtype=np.float64)
return df
def test_Calculator_descriptors():
calc = Calculator()
def check(l, msg=None):
yield eq_, len(calc), l, msg
yield ok_, all(isinstance(d, Descriptor) for d in calc.descriptors)
# register instance
calc.register(Dummy.Dummy2())
for c in check(1, "instance register failed"):
yield c
# register class
yield raises(ValueError)(lambda: calc.register(Dummy.Dummy1))
for c in check(1):
yield c
calc.register(Dummy.Dummy2)
for c in check(1):
yield c
calc.register(Dummy.Dummy3)
for c in check(2):
yield c
calc.register(Dummy.Dummy4)
for c in check(4):
yield c
# delete
del calc.descriptors
for c in check(0):
yield c
# register module
calc.register(Dummy)
for c in check(3):
yield c
eq_(calc["Dummy4_1"], Dummy.Dummy4(1))
# set instance
calc.descriptors = Dummy.Dummy2()
for c in check(1):
yield c
def test_Calculator_descriptors():
calc = Calculator()
def check(l, msg=None):
yield eq_, len(calc), l, msg
yield ok_, all(isinstance(d, Descriptor) for d in calc.descriptors)
# register instance
calc.register(Dummy.Dummy2())
for c in check(1, 'instance register failed'):
yield c
# register class
yield raises(ValueError)(lambda: calc.register(Dummy.Dummy1))
for c in check(1):
yield c
calc.register(Dummy.Dummy2)
for c in check(1):
yield c
calc.register(Dummy.Dummy3)
for c in check(2):
yield c
calc.register(Dummy.Dummy4)
for c in check(4):
yield c
# register module
calc.register(Dummy)
for c in check(7):
yield c
# delete
del calc.descriptors
for c in check(0):
yield c
# set instance
calc.descriptors = Dummy.Dummy2()
for c in check(1):
yield c
