def test_bitorder(self):
result = run_fps("--maccs166", 7, support.fullpath("maccs.smi"))
# The fingerprints are constructed to test the first few bytes.
self.assertEquals(result[0][:6], support.set_bit(2))
self.assertEquals(result[1][:6], support.set_bit(3))
self.assertEquals(result[2][:6], support.set_bit(4))
self.assertEquals(result[3][:6], support.set_bit(5))
self.assertEquals(result[4][:6], support.set_bit(9))
self.assertEquals(result[5][:6], support.set_bit(10))
self.assertEquals(result[6][:6], support.set_bit(16))
def test_bitorder(self):
result = run_fps("--maccs166", 7, support.fullpath("maccs.smi"))
# The fingerprints are constructed to test the first few bytes.
self.assertEquals(result[0][:6], support.set_bit(2))
self.assertEquals(result[1][:6], support.set_bit(3))
self.assertEquals(result[2][:6], support.set_bit(4))
self.assertEquals(result[3][:6], support.set_bit(5))
self.assertEquals(result[4][:6], support.set_bit(9))
self.assertEquals(result[5][:6], support.set_bit(10))
self.assertEquals(result[6][:6], support.set_bit(16))
def test_bitorder(self):
result = runner.run_fps("--MACCS", 7, support.fullpath("maccs.smi"))
# The fingerprints are constructed to test the first few bytes.
self.assertEquals(result[0][:6], support.set_bit(2))
self.assertEquals(result[1][:6], support.set_bit(3))
self.assertEquals(result[2][:6], support.set_bit(4))
self.assertEquals(result[3][:6], support.set_bit(5))
self.assertEquals(result[4][:6], support.set_bit(9))
## This appears to be a bug in the OpenBabel MACCS definition
if VERSION in ("2.2.3", "2.3.0"):
# This is WRONG, since OB has an off-by-one error in the ring sizes
self.assertEquals(result[5][:6], "000020")
else:
# which is fixed in the SVN version
self.assertEquals(result[5][:6], support.set_bit(10))
self.assertEquals(result[6][:6], support.set_bit(16))
def test_bitorder(self):
result = runner.run_fps("--MACCS", 7, support.fullpath("maccs.smi"))
# The fingerprints are constructed to test the first few bytes.
self.assertEquals(result[0][:6], support.set_bit(2))
self.assertEquals(result[1][:6], support.set_bit(3))
self.assertEquals(result[2][:6], support.set_bit(4))
self.assertEquals(result[3][:6], support.set_bit(5))
self.assertEquals(result[4][:6], support.set_bit(9))
## This appears to be a bug in the OpenBabel MACCS definition
if VERSION in ("2.2.3", "2.3.0"):
# This is WRONG, since OB has an off-by-one error in the ring sizes
self.assertEquals(result[5][:6], "000020")
else:
# which is fixed in the SVN version
self.assertEquals(result[5][:6], support.set_bit(10))
self.assertEquals(result[6][:6], support.set_bit(16))
