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https://github.com/rdkit/rdkit.git
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2fdfc3b9e4
- add bulk Dice similarity for SIVs to wrapper - speed up bulk Dice similarity for bit vects - test a bit more
146 lines
2.8 KiB
Python
146 lines
2.8 KiB
Python
# $Id$
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#
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# Copyright (C) 2007,2008 Greg Landrum
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#
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# @@ All Rights Reserved @@
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#
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import RDConfig
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import os,sys,cPickle
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import unittest
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import DataStructs as ds
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def feq(v1,v2,tol=1e-4):
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return abs(v1-v2)<tol
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class TestCase(unittest.TestCase):
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def setUp(self) :
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pass
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def test1Int(self):
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"""
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"""
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v1 = ds.IntSparseIntVect(5)
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self.failUnlessRaises(IndexError,lambda:v1[5])
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v1[0]=1
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v1[2]=2
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v1[3]=3
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self.failUnless(v1==v1)
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self.failUnless(v1.GetLength()==5)
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v2= ds.IntSparseIntVect(5)
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self.failUnless(v1!=v2)
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v2|=v1
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self.failUnless(v2==v1)
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v3=v2|v1
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self.failUnless(v3==v1)
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onVs = v1.GetNonzeroElements()
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self.failUnless(onVs=={0:1,2:2,3:3})
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def test2Long(self):
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"""
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"""
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l=1L<<42
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v1 = ds.LongSparseIntVect(l)
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self.failUnlessRaises(IndexError,lambda:v1[l])
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v1[0]=1
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v1[2]=2
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v1[1L<<35]=3
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self.failUnless(v1==v1)
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self.failUnless(v1.GetLength()==l)
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v2= ds.LongSparseIntVect(l)
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self.failUnless(v1!=v2)
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v2|=v1
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self.failUnless(v2==v1)
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v3=v2|v1
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self.failUnless(v3==v1)
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onVs = v1.GetNonzeroElements()
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self.failUnless(onVs=={0L:1,2L:2,1L<<35:3})
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def test3Pickle(self):
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"""
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"""
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l=1L<<42
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v1 = ds.LongSparseIntVect(l)
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self.failUnlessRaises(IndexError,lambda:v1[l+1])
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v1[0]=1
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v1[2]=2
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v1[1L<<35]=3
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self.failUnless(v1==v1)
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v2= cPickle.loads(cPickle.dumps(v1))
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self.failUnless(v2==v1)
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v3= ds.LongSparseIntVect(v2.ToBinary())
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self.failUnless(v2==v3)
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self.failUnless(v1==v3)
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def test4Update(self):
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"""
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"""
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v1 = ds.IntSparseIntVect(5)
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self.failUnlessRaises(IndexError,lambda:v1[6])
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v1[0]=1
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v1[2]=2
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v1[3]=3
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self.failUnless(v1==v1)
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v2 = ds.IntSparseIntVect(5)
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v2.UpdateFromSequence((0,2,3,3,2,3))
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self.failUnless(v1==v2)
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def test5Dice(self):
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"""
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"""
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v1 = ds.IntSparseIntVect(5)
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v1[4]=4;
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v1[0]=2;
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v1[3]=1;
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self.failUnless(feq(ds.DiceSimilarity(v1,v1),1.0))
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v1 = ds.IntSparseIntVect(5)
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v1[0]=2;
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v1[2]=1;
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v1[3]=4;
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v1[4]=6;
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v2 = ds.IntSparseIntVect(5)
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v2[1]=2;
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v2[2]=3;
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v2[3]=4;
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v2[4]=4;
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self.failUnless(feq(ds.DiceSimilarity(v1,v2),18.0/26.))
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self.failUnless(feq(ds.DiceSimilarity(v2,v1),18.0/26.))
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def test6BulkDice(self):
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"""
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"""
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sz=10
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nToSet=5
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nVs=6
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import random
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vs = []
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for i in range(nVs):
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v = ds.IntSparseIntVect(sz)
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for j in range(nToSet):
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v[random.randint(0,sz-1)]=random.randint(1,10)
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vs.append(v)
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baseDs = [ds.DiceSimilarity(vs[0],vs[x]) for x in range(1,nVs)]
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bulkDs = ds.BulkDiceSimilarity(vs[0],vs[1:])
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for i in range(len(baseDs)):
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self.failUnless(feq(baseDs[i],bulkDs[i]))
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if __name__ == '__main__':
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unittest.main()
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