mirror of
https://github.com/rdkit/rdkit.git
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31de6b09fb
* Added fingerprints to GeneralizedSubstruct search * Small change to fire tests * Edits from code review * Updated swig - newobject not required for GeneralizedSubstruct fingerprint methods * GeneralizedSubstruct only supports unique_ptr in SWIG4.1
56 lines
2.5 KiB
C#
56 lines
2.5 KiB
C#
using GraphMolWrap;
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using Xunit;
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namespace RdkitTests
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{
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public class GeneralizedSubstructTest
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{
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private bool FingerprintsMatch(ExtendedQueryMol queryMol, RWMol target)
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{
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var queryFingerprint = queryMol.patternFingerprintQuery();
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var targetFingerprint = RDKFuncs.patternFingerprintTargetMol(target);
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Assert.True(queryFingerprint.getNumOnBits() > 0);
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Assert.True(targetFingerprint.getNumOnBits() > 0);
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var match = RDKFuncs.AllProbeBitsMatch(queryFingerprint, targetFingerprint);
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return match;
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}
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[Fact]
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public void TestControlSteps()
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{
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var queryMol = RWMol.MolFromSmiles("COCC1OC(N)=N1 |LN:1:1.3|");
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var xqm1 = RDKFuncs.createExtendedQueryMol(queryMol);
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var xqm2 = RDKFuncs.createExtendedQueryMol(queryMol, false);
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var xqm3 = RDKFuncs.createExtendedQueryMol(queryMol, true, false);
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var xqm4 = RDKFuncs.createExtendedQueryMol(queryMol, false, false);
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var mol1 = RWMol.MolFromSmiles("COCC1OC(N)=N1");
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Assert.Equal(1, xqm1.getSubstructMatches(mol1).Count);
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Assert.Equal(1, xqm2.getSubstructMatches(mol1).Count);
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Assert.Equal(1, xqm3.getSubstructMatches(mol1).Count);
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Assert.Equal(1, xqm4.getSubstructMatches(mol1).Count);
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Assert.True(FingerprintsMatch(xqm1, mol1));
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Assert.True(FingerprintsMatch(xqm2, mol1));
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Assert.True(FingerprintsMatch(xqm3, mol1));
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Assert.True(FingerprintsMatch(xqm4, mol1));
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var mol2 = RWMol.MolFromSmiles("COCC1OC(=N)N1");
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Assert.Equal(1, xqm1.getSubstructMatches(mol2).Count);
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Assert.Equal(1, xqm2.getSubstructMatches(mol2).Count);
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Assert.Equal(0, xqm3.getSubstructMatches(mol2).Count);
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Assert.Equal(0, xqm4.getSubstructMatches(mol2).Count);
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Assert.True(FingerprintsMatch(xqm1, mol2));
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Assert.True(FingerprintsMatch(xqm2, mol2));
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Assert.False(FingerprintsMatch(xqm3, mol2));
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Assert.False(FingerprintsMatch(xqm4, mol2));
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var mol3 = RWMol.MolFromSmiles("COOCC1OC(N)=N1");
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Assert.Equal(1, xqm1.getSubstructMatches(mol3).Count);
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Assert.Equal(0, xqm2.getSubstructMatches(mol3).Count);
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Assert.Equal(1, xqm3.getSubstructMatches(mol3).Count);
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Assert.Equal(0, xqm4.getSubstructMatches(mol3).Count);
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Assert.True(FingerprintsMatch(xqm1, mol3));
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Assert.True(FingerprintsMatch(xqm3, mol3));
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}
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}
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} |