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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/
H A DtestMatrices.cpp26 CHECK_INVARIANT(RDKit::feq(v1.normL1(), 7.0), ""); in test1Vector()
31 CHECK_INVARIANT(RDKit::feq(v1.getVal(1), 2.0), ""); in test1Vector()
32 CHECK_INVARIANT(RDKit::feq(v1.normL1(), 8.0), ""); in test1Vector()
40 CHECK_INVARIANT(RDKit::feq(v2->normL1(), 6.0), ""); in test1Vector()
53 CHECK_INVARIANT(RDKit::feq(vr1.normL2(), 1.0), ""); in test1Vector()
55 CHECK_INVARIANT(RDKit::feq(vr2.normL2(), 1.0), ""); in test1Vector()
73 CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 8.0), ""); in test2Matrix()
74 CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), ""); in test2Matrix()
80 CHECK_INVARIANT(RDKit::feq(v2.getVal(0), 11.0), ""); in test2Matrix()
81 CHECK_INVARIANT(RDKit::feq(v2.getVal(1), 11.5), ""); in test2Matrix()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Geometry/Wrap/
H A DtestGeometry.py13 def feq(v1, v2, tol=1.0e-4): function
24 self.assertTrue(feq(pt.x, 0.0))
25 self.assertTrue(feq(pt.y, 0.0))
26 self.assertTrue(feq(pt.z, 0.0))
29 self.assertTrue(feq(pt.x, 3.0))
30 self.assertTrue(feq(pt.y, 4.0))
31 self.assertTrue(feq(pt.z, 5.0))
32 self.assertTrue(feq(pt[0], 3.0))
33 self.assertTrue(feq(pt[1], 4.0))
34 self.assertTrue(feq(pt[2], 5.0))
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Features/
H A DtestFeatures.cpp43 TEST_ASSERT(feq(f1.getLoc().x, 0.0)); in test1()
44 TEST_ASSERT(feq(f1.getLoc().y, 0.0)); in test1()
45 TEST_ASSERT(feq(f1.getLoc().z, 0.0)); in test1()
51 TEST_ASSERT(feq(f1.getLoc().x, 0.0)); in test1()
52 TEST_ASSERT(feq(f1.getLoc().y, 0.0)); in test1()
53 TEST_ASSERT(feq(f1.getLoc().z, 0.0)); in test1()
59 TEST_ASSERT(feq(f1.getLoc().x, 1.0)); in test1()
60 TEST_ASSERT(feq(f1.getLoc().y, 2.0)); in test1()
61 TEST_ASSERT(feq(f1.getLoc().z, 3.0)); in test1()
82 TEST_ASSERT(feq(f1.getLoc().x, 0.0)); in test2()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/DataStructs/
H A DUnitTestcBitVect.py24 def feq(n1, n2, tol=1e-4): function
221 assert feq(res[1], 1.0), 'bad 2nd OnBitsProjSimilarity'
224 assert feq(res[0], 1.0), 'bad 2nd OnBitsProjSimilarity'
237 assert feq(res[0], 1.0), 'bad 1st OffBitsProjSimilarity'
240 assert feq(res[1], 1.0), 'bad 1st OffBitsProjSimilarity'
325 assert feq(cDataStructs.CosineSimilarity(v1, v2), .6667)
327 assert feq(cDataStructs.DiceSimilarity(v1, v2), .6667)
328 assert feq(cDataStructs.SokalSimilarity(v1, v2), .3333)
332 assert feq(cDataStructs.RusselSimilarity(v1, v2), .2000)
350 assert feq(cDataStructs.DiceSimilarity(v1, v2), .6667)
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Geometry/
H A DtestGrid.cpp62 CHECK_INVARIANT(RDKit::feq(dist, 0.0), ""); in testUniformGrid2()
64 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
66 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
68 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
70 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
72 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
85 CHECK_INVARIANT(RDKit::feq(dist, 1.0), ""); in testUniformGrid2()
89 CHECK_INVARIANT(RDKit::feq(dist, 0.8), ""); in testUniformGrid2()
93 CHECK_INVARIANT(RDKit::feq(dist, 0.0), ""); in testUniformGrid2()
99 CHECK_INVARIANT(RDKit::feq(dist, 0.5), ""); in testUniformGrid2()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DistGeom/
H A DtestDistGeom.cpp55 CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(0, 1), 1.0, 0.001), ""); in test1()
56 CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 1), 1.0, 0.001), ""); in test1()
62 CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(0, 4), 0.0, 0.001), ""); in test1()
63 CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(1, 2), 1.0, 0.001), ""); in test1()
64 CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(1, 2), 1.0, 0.001), ""); in test1()
69 CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(2, 3), 1.0, 0.001), ""); in test1()
70 CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(2, 3), 1.0, 0.001), ""); in test1()
73 CHECK_INVARIANT(RDKit::feq(mmat->getUpperBound(3, 4), 1.0, 0.001), ""); in test1()
74 CHECK_INVARIANT(RDKit::feq(mmat->getLowerBound(3, 4), 1.0, 0.001), ""); in test1()
87 CHECK_INVARIANT(RDKit::feq(sumElem, 14.3079, 0.001), ""); in test1()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/FeatMaps/
H A DUnitTestFeatMap.py20 def feq(n1, n2, tol=1e-5): function
83 self.assertTrue(feq(sc, 1.0))
86 self.assertTrue(feq(sc, 0))
90 self.assertTrue(feq(sc, 0))
111 self.assertTrue(feq(sc, 0.5))
117 self.assertTrue(feq(sc, 1.0))
120 self.assertTrue(feq(sc, 0))
135 self.assertTrue(feq(sc, 1.1))
138 self.assertTrue(feq(sc, 1.1))
144 self.assertTrue(feq(sc, 0))
[all …]
/dports/graphics/libplacebo/libplacebo-4.157.0/src/tests/
H A Dcolorspace.c147 REQUIRE(feq(white[0], 1.0, 1e-6)); in main()
148 REQUIRE(feq(white[1], 1.0, 1e-6)); in main()
149 REQUIRE(feq(white[2], 1.0, 1e-6)); in main()
152 REQUIRE(feq(black[0], 0.0, 1e-6)); in main()
153 REQUIRE(feq(black[1], 0.0, 1e-6)); in main()
154 REQUIRE(feq(black[2], 0.0, 1e-6)); in main()
167 REQUIRE(feq(white[0], 1.0, 1e-6) && feq(white[1], 1.0, 1e-6) && feq(white[2], 1.0, 1e-6)); in main()
176 REQUIRE(feq(test[0], 0.808305, 1e-6)); in main()
177 REQUIRE(feq(test[1], 0.553254, 1e-6)); in main()
311 REQUIRE(feq(d65.x, 0.31271, 1e-3) && feq(d65.y, 0.32902, 1e-3)); in main()
[all …]
H A Dcommon.c89 REQUIRE(feq(tr.c[i], tr2.c[i], 1e-4)); in main()
97 REQUIRE(feq(pl_rect2df_aspect(&rc1080p), 16.0/9.0, 1e-8)); in main()
98 REQUIRE(feq(pl_rect2df_aspect(&rc43), 4.0/3.0, 1e-8)); in main()
109 REQUIRE(feq(pl_rect2df_aspect(&rc), aspect, 1e-6)); in main()
120 REQUIRE(feq(pl_rect_w(rc), pl_rect_w(rc43), 1e-6)); in main()
121 REQUIRE(feq(pl_rect_h(rc), pl_rect_h(rc43), 1e-6)); in main()
128 REQUIRE(feq(pl_rect_w(rc), pl_rect_w(rc43), 1e-6)); in main()
132 REQUIRE(feq(rc.x0, 1870, 1e-6)); in main()
133 REQUIRE(feq(rc.x1, -50, 1e-6)); in main()
134 REQUIRE(feq(rc.y0, 980, 1e-6)); in main()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/EigenSolvers/
H A DtestEigenSolvers.cpp47 TEST_ASSERT(RDKit::feq(ev1.dotProduct(ev2), 0.0, 0.001)); in testPowerSolver()
49 TEST_ASSERT(RDKit::feq(eigVals[0], 6.981, 0.001)); in testPowerSolver()
50 TEST_ASSERT(RDKit::feq(eigVals[1], -3.982, 0.001)); in testPowerSolver()
51 TEST_ASSERT(RDKit::feq(eigVals[2], -1.395, 0.001)); in testPowerSolver()
52 TEST_ASSERT(RDKit::feq(eigVals[3], -1.016, 0.001)); in testPowerSolver()
53 TEST_ASSERT(RDKit::feq(eigVals[4], -0.586, 0.001)); in testPowerSolver()
82 TEST_ASSERT(RDKit::feq(eigVals[0], 4.000, 0.001)); in test2PowerSolver()
83 TEST_ASSERT(RDKit::feq(eigVals[1], -1.0, 0.001)); in test2PowerSolver()
84 TEST_ASSERT(RDKit::feq(eigVals[2], -1.0, 0.001)); in test2PowerSolver()
85 TEST_ASSERT(RDKit::feq(eigVals[3], -1.0, 0.001)); in test2PowerSolver()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/Basement/TemplEnum/
H A Dmain.cpp17 return feq(p1.x, p2.x, tol) && feq(p1.y, p2.y, tol) && feq(p1.z, p2.z, tol); in feq()
361 TEST_ASSERT(feq(m1->getAtomWithIdx(0)->getPos(),
364 TEST_ASSERT(feq(m2->getAtomWithIdx(0)->getPos(),
366 TEST_ASSERT(feq(m2->getAtomWithIdx(1)->getPos(),
368 TEST_ASSERT(feq(m2->getAtomWithIdx(2)->getPos(),
370 TEST_ASSERT(feq(m2->getAtomWithIdx(3)->getPos(),
372 TEST_ASSERT(feq(m2->getAtomWithIdx(4)->getPos(),
390 TEST_ASSERT(feq(m1->getAtomWithIdx(0)->getPos(),
393 TEST_ASSERT(feq(m2->getAtomWithIdx(0)->getPos(),
395 TEST_ASSERT(feq(m2->getAtomWithIdx(1)->getPos(),
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DistGeom/Wrap/
H A Drough_test.py18 def feq(v1, v2, tol2=1e-4): function
30 self.assertTrue(feq(arr[0, 2], 2.0))
31 self.assertTrue(feq(arr[2, 0], 0.0))
32 self.assertTrue(feq(arr[0, 1], 1.0))
33 self.assertTrue(feq(arr[1, 0], 1.0))
34 self.assertTrue(feq(arr[1, 2], 1.0))
43 self.assertTrue(feq(arr[0, 2], 2.2))
44 self.assertTrue(feq(arr[2, 0], 0.0))
45 self.assertTrue(feq(arr[0, 1], 1.1))
46 self.assertTrue(feq(arr[1, 0], 0.9))
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/
H A Dtest.cpp73 TEST_ASSERT(feq(mr, 6.7310)); in test2()
80 TEST_ASSERT(feq(mr, 6.7310)); in test2()
83 TEST_ASSERT(feq(mr, 6.7310)); in test2()
88 TEST_ASSERT(feq(mr, 2.503)); in test2()
102 TEST_ASSERT(feq(mr, 9.8900)); in test2()
116 TEST_ASSERT(feq(mr, 7.121)); in test2()
164 TEST_ASSERT(feq(mr, rmr)); in testIssue262()
172 TEST_ASSERT(feq(mr, rmr)); in testIssue262()
1843 TEST_ASSERT(feq(mw, in testGitHubIssue694()
1851 TEST_ASSERT(feq(mw, in testGitHubIssue694()
[all …]
H A DtestBCUT.cpp23 bool feq(float a, float b, float epsilon=1e-6) in feq() function
52 TEST_ASSERT(feq(bcut[j],expected[i][j])); in test1()
72 TEST_ASSERT(feq(bcuts[0], m->getProp<double>("bcut1"))); in test2()
73 TEST_ASSERT(feq(bcuts[1], m->getProp<double>("bcut2"))); in test2()
74 TEST_ASSERT(feq(bcuts[2], m->getProp<double>("bcut3"))); in test2()
75 TEST_ASSERT(feq(bcuts[3], m->getProp<double>("bcut4"))); in test2()
76 TEST_ASSERT(feq(bcuts[4], m->getProp<double>("bcut5"))); in test2()
77 TEST_ASSERT(feq(bcuts[5], m->getProp<double>("bcut6"))); in test2()
78 TEST_ASSERT(feq(bcuts[6], m->getProp<double>("bcut7"))); in test2()
79 TEST_ASSERT(feq(bcuts[7], m->getProp<double>("bcut8"))); in test2()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Alignment/
H A DtestAlignment.cpp38 CHECK_INVARIANT(RDKit::feq(ssr, 0.0), ""); in testBasic()
45 CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), ""); in testBasic()
46 CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), ""); in testBasic()
69 CHECK_INVARIANT(RDKit::feq(ssr, 3.0), ""); in testTraingle()
81 CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.0), ""); in testTraingle()
82 CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.0), ""); in testTraingle()
90 CHECK_INVARIANT(RDKit::feq(ssr, 3.75), ""); in testTraingle()
111 CHECK_INVARIANT(RDKit::feq(ssr, 4.8), ""); in testTraingle()
153 CHECK_INVARIANT(RDKit::feq(ssr, 0.0), ""); in testFourPts()
192 CHECK_INVARIANT(RDKit::feq(ssr, 1.0), ""); in testReflection()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ChemicalFeatures/
H A DtestChemicalFeatures.cpp29 TEST_ASSERT(RDKit::feq(f1.getPos().x, 1.0)); in test1()
30 TEST_ASSERT(RDKit::feq(f1.getPos().y, 1.0)); in test1()
31 TEST_ASSERT(RDKit::feq(f1.getPos().z, 1.0)); in test1()
37 TEST_ASSERT(RDKit::feq(f2.getPos().x, 1.0)); in test1()
38 TEST_ASSERT(RDKit::feq(f2.getPos().y, 1.0)); in test1()
39 TEST_ASSERT(RDKit::feq(f2.getPos().z, 1.0)); in test1()
46 TEST_ASSERT(RDKit::feq(f3.getPos().x, 1.0)); in test1()
47 TEST_ASSERT(RDKit::feq(f3.getPos().y, 1.0)); in test1()
48 TEST_ASSERT(RDKit::feq(f3.getPos().z, 1.0)); in test1()
54 TEST_ASSERT(RDKit::feq(f4.getPos().x, 1.0)); in test1()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolAlign/
H A DtestMolAlign.cpp38 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolAlign()
49 TEST_ASSERT(RDKit::feq(pt1.x, pt2.x, 0.001)); in test1MolAlign()
55 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolAlign()
59 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolAlign()
79 TEST_ASSERT(RDKit::feq(rmsd, 2.43449)); in test1GetBestRMS()
103 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolWithQueryAlign()
125 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolWithQueryAlign()
129 TEST_ASSERT(RDKit::feq(rmsd, 0.6578) || RDKit::feq(rmsd, 1.0345)); in test1MolWithQueryAlign()
155 TEST_ASSERT(RDKit::feq(rmsd, 0.8525)); in test2AtomMap()
183 TEST_ASSERT(RDKit::feq(rmsd, 0.9513)); in test3Weights()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DataStructs/
H A DtestDatastructs.cpp37 bool feq(double v1, double v2, double tol = 1e-4) { in feq() function
127 TEST_ASSERT(feq(TanimotoSimilarity(t1, t4), 1.0)); in Test()
165 TEST_ASSERT(feq(tani, dists[idx])); in TaniTest()
167 TEST_ASSERT(feq(tani, dists[idx])); in TaniTest()
169 TEST_ASSERT(feq(tani, dists[idx])); in TaniTest()
171 TEST_ASSERT(feq(tani, dists[idx])); in TaniTest()
173 TEST_ASSERT(feq(tani, 1. - dists[idx])); in TaniTest()
175 TEST_ASSERT(feq(tani, 1. - dists[idx])); in TaniTest()
1196 TEST_ASSERT(feq(DiceSimilarity(bv, bv2), 1.)); in test11SimilaritiesBV()
1199 TEST_ASSERT(feq(SokalSimilarity(bv, bv2), 1.)); in test11SimilaritiesBV()
[all …]
H A DtestFPB.cpp155 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test3FPBReaderTanimotoNeighbors()
164 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test3FPBReaderTanimotoNeighbors()
175 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test3FPBReaderTanimotoNeighbors()
186 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test3FPBReaderTanimotoNeighbors()
316 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test6LazyFPBReaderTanimotoNeighbors()
325 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test6LazyFPBReaderTanimotoNeighbors()
336 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test6LazyFPBReaderTanimotoNeighbors()
347 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test6LazyFPBReaderTanimotoNeighbors()
515 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test10FPBReaderTverskyNeighbors()
524 TEST_ASSERT(feq(nbrs[0].first, 1.)); in test10FPBReaderTverskyNeighbors()
[all …]
H A DtestMultiFPB.cpp79 TEST_ASSERT(feq(nbrs[0].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
82 TEST_ASSERT(feq(nbrs[1].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
93 TEST_ASSERT(feq(nbrs[0].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
96 TEST_ASSERT(feq(nbrs[1].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
110 TEST_ASSERT(feq(nbrs[0].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
113 TEST_ASSERT(feq(nbrs[1].get<0>(), 1.)); in test2MultiFPBReaderTanimoto()
147 TEST_ASSERT(feq(nbrs[0].get<0>(), 1.)); in test3MultiFPBReaderTversky()
150 TEST_ASSERT(feq(nbrs[1].get<0>(), 1.)); in test3MultiFPBReaderTversky()
161 TEST_ASSERT(feq(nbrs[0].get<0>(), 1.)); in test3MultiFPBReaderTversky()
164 TEST_ASSERT(feq(nbrs[1].get<0>(), 1.)); in test3MultiFPBReaderTversky()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/
H A DtestUFFForceField.cpp190 TEST_ASSERT(RDKit::feq(E, 0.0)); in testUFF2()
204 TEST_ASSERT(RDKit::feq(g[1], 0.0)); in testUFF2()
205 TEST_ASSERT(RDKit::feq(g[2], 0.0)); in testUFF2()
206 TEST_ASSERT(RDKit::feq(g[4], 0.0)); in testUFF2()
207 TEST_ASSERT(RDKit::feq(g[5], 0.0)); in testUFF2()
681 TEST_ASSERT(RDKit::feq(E, 0.0)); in testUFF6()
1282 TEST_ASSERT(RDKit::feq(E, 0.0)); in testUFFDistanceConstraints()
1384 TEST_ASSERT(RDKit::feq( in testUFFAllConstraints()
1409 TEST_ASSERT(RDKit::feq( in testUFFAllConstraints()
1418 TEST_ASSERT(RDKit::feq( in testUFFAllConstraints()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/
H A Dtest1.cpp154 TEST_ASSERT(RDKit::feq(dist, 1.36)); in testGetSetBondLength()
157 TEST_ASSERT(RDKit::feq(dist, 2.5)); in testGetSetBondLength()
160 TEST_ASSERT(RDKit::feq(dist, 3.0)); in testGetSetBondLength()
181 TEST_ASSERT(RDKit::feq(angle, 90.0)); in testGetSetAngle()
316 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
319 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
325 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
328 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
339 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
342 TEST_ASSERT(feq(dist, 1.38, .02)); in testGithub1908()
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/
H A DUnitTestGraphDescriptors_2.py27 def feq(n1, n2, tol=1e-4): function
67 if feq(expected, 666.0): # Unavailable data point
73 assert feq(val, expected, 1e-4), 'line %d, mol %s (calc = %f) should have val = %f' % (
245 assert feq(j, res), 'mol %s (J=%f) should have J=%f' % (smi, j, res)
247 assert feq(j, res), 'second pass: mol %s (J=%f) should have J=%f' % (smi, j, res)
270 assert feq(chi, res, 1e-3), 'mol %s (Chi0v=%f) should have Chi0V=%f' % (smi, chi, res)
414 assert feq(j1, j2)
425 assert feq(newBal, bal, 1e-4), 'mol %s %f!=%f' % (smi, newBal, bal)
433 assert feq(newBal, bal, 1e-4), 'mol %s %f!=%f' % (smi, newBal, bal)
437 assert feq(newBal, bal, 1e-4), 'mol %s %f!=%f' % (smi, newBal, bal)
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Alignment/Wrap/
H A DtestAlignment.py20 if not feq(l1[i], l2[i], tol):
25 def feq(v1, v2, tol2=1e-4): function
52 self.assertTrue(feq(res[0], 0.0))
63 self.assertTrue(feq(res[0], 0.0))
68 self.assertTrue(feq(res[0], 0.0))
74 self.assertTrue(feq(res[0], 0.0))
84 self.assertTrue(feq(res[0], 3.0))
105 self.assertTrue(feq(res[0], 4.8))
116 self.assertTrue(feq(res[0], 0.0))
123 self.assertTrue(feq(res[0], 0.0))
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DataStructs/Wrap/
H A DtestBV.py9 def feq(a, b, tol=1e-4): function
124 self.assertTrue(feq(sim, sims[i]))
129 self.assertTrue(feq(sim, sims[i]))
134 self.assertTrue(feq(sim, sims[i]))
139 self.assertTrue(feq(sim, sims[i]))
144 self.assertTrue(feq(sim, sims[i]))
149 self.assertTrue(feq(sim, sims[i]))
151 self.assertTrue(feq(sim, sims[i]))
156 self.assertTrue(feq(sim, sims[i]))
158 self.assertTrue(feq(sim, sims[i]))
[all …]

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