def test_no_type_string(self):
with self.assertRaisesRegexp(ValueError,
r"Empty fingerprint type \(''\)"):
types.parse_type("")
with self.assertRaisesRegexp(ValueError,
r"Empty fingerprint type \(' '\)"):
types.parse_type(" ")
def test_unknown_fingerprint_family(self):
with self.assertRaisesRegexp(ValueError, "Unknown fingerprint family 'Blah-Blah/1'"):
types.parse_type("Blah-Blah/1")
def test_passing_something_other_than_0_or_1(self):
with self.assertRaisesRegexp(
ValueError,
r"Unable to parse useHs value '2' in type 'RDKit-Fingerprint useHs=2'"
):
types.parse_type("RDKit-Fingerprint useHs=2")
def test_compare_types_for_equality(self):
t1 = types.parse_type("OpenEye-Path")
self.assertEquals(t1, t1)
t2 = types.parse_type("OpenEye-Path")
self.assertEquals(t1, t2)
def test_passing_0_to_positive_int(self):
with self.assertRaisesRegexp(
ValueError,
"Unable to parse fpSize value '0' in type 'RDKit-Fingerprint fpSize=0'"
):
types.parse_type("RDKit-Fingerprint fpSize=0")
def test_extra_equals(self):
with self.assertRaisesRegexp(
ValueError,
"Term 'atype=DefaultAtom=DefaultAtom' in type 'OpenEye-Path atype=DefaultAtom=DefaultAtom' must have one and only one '='"
):
types.parse_type("OpenEye-Path atype=DefaultAtom=DefaultAtom")
def test_unknown_name(self):
with self.assertRaisesRegexp(
ValueError,
"Unknown name 'atomtype' in type 'OpenEye-Path atomtype=DefaultAtom'"
):
types.parse_type("OpenEye-Path atomtype=DefaultAtom")
def test_compare_types_for_equality(self):
t1 = types.parse_type("OpenEye-Path")
self.assertEquals(t1, t1)
t2 = types.parse_type("OpenEye-Path")
self.assertEquals(t1, t2)
def test_compare_types_for_inequality(self):
t1 = types.parse_type("OpenEye-Path")
t2 = types.parse_type("OpenEye-Path atype=InRing")
self.assertNotEquals(t1, t2)
def test_unknown_name(self):
with self.assertRaisesRegexp(ValueError, "Unknown name 'atomtype' in type 'OpenEye-Path atomtype=DefaultAtom'"):
types.parse_type("OpenEye-Path atomtype=DefaultAtom")
def test_negative_minbonds(self):
with self.assertRaisesRegexp(ValueError, "Unable to parse minbonds value '-1' in type 'OpenEye-Path minbonds=-1'"):
types.parse_type("OpenEye-Path minbonds=-1")
def test_duplicate_names(self):
with self.assertRaisesRegexp(ValueError, "Duplicate name 'atype' in type 'OpenEye-Path atype=DefaultAtom atype=InRing'"):
types.parse_type("OpenEye-Path atype=DefaultAtom atype=InRing")
def test_extra_equals(self):
with self.assertRaisesRegexp(ValueError, "Term 'atype=DefaultAtom=DefaultAtom' in type 'OpenEye-Path atype=DefaultAtom=DefaultAtom' must have one and only one '='"):
types.parse_type("OpenEye-Path atype=DefaultAtom=DefaultAtom")
def test_missing_equals(self):
with self.assertRaisesRegexp(ValueError, "Term 'atype' in type 'OpenEye-Path atype' must have one and only one '='"):
types.parse_type("OpenEye-Path atype")
def test_unknown_fingerprint_family(self):
with self.assertRaisesRegexp(
ValueError, "Unknown fingerprint family 'Blah-Blah/1'"):
types.parse_type("Blah-Blah/1")
def test_passing_0_to_positive_int(self):
with self.assertRaisesRegexp(ValueError, "Unable to parse fpSize value '0' in type 'RDKit-Fingerprint fpSize=0'"):
types.parse_type("RDKit-Fingerprint fpSize=0")
def test_missing_equals(self):
with self.assertRaisesRegexp(
ValueError,
"Term 'atype' in type 'OpenEye-Path atype' must have one and only one '='"
):
types.parse_type("OpenEye-Path atype")
def test_passing_negative_to_nonnegative_int(self):
with self.assertRaisesRegexp(ValueError, r"Unable to parse fpSize value '\+2' in type 'RDKit-Fingerprint fpSize=\+2'"):
types.parse_type("RDKit-Fingerprint fpSize=+2")
def test_duplicate_names(self):
with self.assertRaisesRegexp(
ValueError,
"Duplicate name 'atype' in type 'OpenEye-Path atype=DefaultAtom atype=InRing'"
):
types.parse_type("OpenEye-Path atype=DefaultAtom atype=InRing")
def test_passing_something_other_than_0_or_1(self):
with self.assertRaisesRegexp(ValueError, r"Unable to parse useHs value '2' in type 'RDKit-Fingerprint useHs=2'"):
types.parse_type("RDKit-Fingerprint useHs=2")
def test_negative_minbonds(self):
with self.assertRaisesRegexp(
ValueError,
"Unable to parse minbonds value '-1' in type 'OpenEye-Path minbonds=-1'"
):
types.parse_type("OpenEye-Path minbonds=-1")
def get_fingerprinter(line, toolkit):
fields = line.split()
family = fields[0].format(TOOLKIT=toolkit)
fields[0] = family
return types.parse_type(" ".join(fields))
def test_compare_types_for_inequality(self):
t1 = types.parse_type("OpenEye-Path")
t2 = types.parse_type("OpenEye-Path atype=InRing")
self.assertNotEquals(t1, t2)
def test_passing_negative_to_nonnegative_int(self):
with self.assertRaisesRegexp(
ValueError,
r"Unable to parse fpSize value '\+2' in type 'RDKit-Fingerprint fpSize=\+2'"
):
types.parse_type("RDKit-Fingerprint fpSize=+2")
def get_fingerprinter(line, toolkit):
fields = line.split()
family = fields[0].format(TOOLKIT=toolkit)
fields[0] = family
return types.parse_type(" ".join(fields))
def test_no_type_string(self):
with self.assertRaisesRegexp(ValueError, r"Empty fingerprint type \(''\)"):
types.parse_type("")
with self.assertRaisesRegexp(ValueError, r"Empty fingerprint type \(' '\)"):
types.parse_type(" ")
