Searched refs:FingerprintVariance (Results 1 – 10 of 10) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/ |
| H A D | RGroupDecompData.h | 91 static_cast<RGroupScore>(params.scoreMethod) == FingerprintVariance,
132 if (params.scoreMethod == FingerprintVariance && in prune()
554 case FingerprintVariance:
627 double newscore = params.scoreMethod == FingerprintVariance
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| H A D | GaExample.cpp | 129 parameters.scoreMethod = FingerprintVariance; in main()
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| H A D | RGroupDecomp.h | 62 FingerprintVariance = 0x4, enumerator
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| H A D | testRGroupDecomp.cpp | 185 params.scoreMethod = FingerprintVariance; in testGaBatch()
353 std::vector<RGroupScore> matchtypes{Match, FingerprintVariance}; in testRingMatching3()
1865 std::vector<RGroupScore> matchtypes{Match, FingerprintVariance}; in testMutipleCoreRelabellingIssues()
1910 std::vector<RGroupScore> matchtypes{Match, FingerprintVariance}; in testUnprocessedMapping()
2226 std::vector<RGroupScore> matchtype{Match, FingerprintVariance}; in testUserMatchTypes()
2443 testSymmetryMatching(FingerprintVariance); in main()
2461 testGaSymmetryMatching(FingerprintVariance); in main()
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| H A D | testRGroupInternals.cpp | 68 params.scoreMethod = FingerprintVariance; in testCoresLabelledProperly()
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| H A D | RGroupGa.cpp | 46 if (scoreMethod == FingerprintVariance && in score()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/RGroupDecomposition/Wrap/ |
| H A D | rdRGroupComposition.cpp | 218 .value("FingerprintVariance", RDKit::FingerprintVariance) in wrap()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Docs/Notebooks/ |
| H A D | RGroupDecomposition-Tests.ipynb | 1789 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
2545 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
2624 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
2690 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
2757 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
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| H A D | RGroupDecomposition-GA.ipynb | 205 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
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| H A D | RGroupDecomposition-MutipleCores.ipynb | 1021 "options.scoreMethod = RGroupScore.FingerprintVariance\n",
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