/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/ |
H A D | testMatrices.cpp | 26 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Geometry/Wrap/ |
H A D | testGeometry.py | 13 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Features/ |
H A D | testFeatures.cpp | 43 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/DataStructs/ |
H A D | UnitTestcBitVect.py | 24 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) [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Geometry/ |
H A D | testGrid.cpp | 62 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DistGeom/ |
H A D | testDistGeom.cpp | 55 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/FeatMaps/ |
H A D | UnitTestFeatMap.py | 20 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 …]
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/dports/graphics/libplacebo/libplacebo-4.157.0/src/tests/ |
H A D | colorspace.c | 147 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 …]
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H A D | common.c | 89 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/EigenSolvers/ |
H A D | testEigenSolvers.cpp | 47 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Demos/RDKit/Basement/TemplEnum/ |
H A D | main.cpp | 17 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DistGeom/Wrap/ |
H A D | rough_test.py | 18 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
H A D | test.cpp | 73 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 …]
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H A D | testBCUT.cpp | 23 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()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Alignment/ |
H A D | testAlignment.cpp | 38 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ChemicalFeatures/ |
H A D | testChemicalFeatures.cpp | 29 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolAlign/ |
H A D | testMolAlign.cpp | 38 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DataStructs/ |
H A D | testDatastructs.cpp | 37 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 …]
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H A D | testFPB.cpp | 155 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 …]
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H A D | testMultiFPB.cpp | 79 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/ |
H A D | testUFFForceField.cpp | 190 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolTransforms/ |
H A D | test1.cpp | 154 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/ |
H A D | UnitTestGraphDescriptors_2.py | 27 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Alignment/Wrap/ |
H A D | testAlignment.py | 20 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 …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DataStructs/Wrap/ |
H A D | testBV.py | 9 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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