def testGetPossiblePharmacophores(self):
bins = [(1, 2), (2, 3), (5, 6)]
vals = [
(2, 3),
(3, 24),
]
for tpl in vals:
num, tgt = tpl
pphores = Utils.GetPossibleScaffolds(num, bins)
cnt = len(pphores)
assert cnt == tgt, f'bad pharmacophore count {cnt} for probe {str(tpl)}'
self.assertEqual(Utils.GetPossibleScaffolds(1, bins), 0)
def Init(self):
""" Initializes internal parameters. This **must** be called after
making any changes to the signature parameters
"""
accum = 0
self._scaffolds = [0] * (len(
Utils.nPointDistDict[self.maxPointCount + 1]))
self._starts = {}
if not self.skipFeats:
self._nFeats = len(self.featFactory.GetFeatureFamilies())
else:
self._nFeats = 0
for fam in self.featFactory.GetFeatureFamilies():
if fam not in self.skipFeats:
self._nFeats += 1
for i in range(self.minPointCount, self.maxPointCount + 1):
self._starts[i] = accum
nDistsHere = len(Utils.nPointDistDict[i])
scaffoldsHere = Utils.GetPossibleScaffolds(
i, self._bins, useTriangleInequality=self.trianglePruneBins)
nBitsHere = len(scaffoldsHere)
self._scaffolds[nDistsHere] = scaffoldsHere
pointsHere = Utils.NumCombinations(self._nFeats, i) * nBitsHere
accum += pointsHere
self._sigSize = accum
if not self.useCounts:
self.sigKlass = SparseBitVect
elif self._sigSize < 2**31:
self.sigKlass = IntSparseIntVect
else:
self.sigKlass = LongSparseIntVect
def testGetPossiblePharmacophores(self):
bins = [(1, 2), (2, 3), (5, 6)]
vals = [
(2, 3),
(3, 24),
]
for tpl in vals:
num, tgt = tpl
pphores = Utils.GetPossibleScaffolds(num, bins)
cnt = len(pphores)
assert cnt == tgt, 'bad pharmacophore count %d for probe %s' % (
cnt, str(tpl))