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Added fingerprints to GeneralizedSubstruct search and extended SWIG w…
…rappers (rdkit#6991) * 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
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56 changes: 56 additions & 0 deletions
56
Code/JavaWrappers/csharp_wrapper/RDKitCSharpTest/GeneralizedSubstructTest.cs
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,56 @@ | ||
| using GraphMolWrap; | ||
| using Xunit; | ||
|
|
||
| namespace RdkitTests | ||
| { | ||
| public class GeneralizedSubstructTest | ||
| { | ||
| private bool FingerprintsMatch(ExtendedQueryMol queryMol, RWMol target) | ||
| { | ||
| var queryFingerprint = queryMol.patternFingerprintQuery(); | ||
| var targetFingerprint = RDKFuncs.patternFingerprintTargetMol(target); | ||
| Assert.True(queryFingerprint.getNumOnBits() > 0); | ||
| Assert.True(targetFingerprint.getNumOnBits() > 0); | ||
| var match = RDKFuncs.AllProbeBitsMatch(queryFingerprint, targetFingerprint); | ||
| return match; | ||
| } | ||
|
|
||
| [Fact] | ||
| public void TestControlSteps() | ||
| { | ||
| var queryMol = RWMol.MolFromSmiles("COCC1OC(N)=N1 |LN:1:1.3|"); | ||
| var xqm1 = RDKFuncs.createExtendedQueryMol(queryMol); | ||
| var xqm2 = RDKFuncs.createExtendedQueryMol(queryMol, false); | ||
| var xqm3 = RDKFuncs.createExtendedQueryMol(queryMol, true, false); | ||
| var xqm4 = RDKFuncs.createExtendedQueryMol(queryMol, false, false); | ||
|
|
||
| var mol1 = RWMol.MolFromSmiles("COCC1OC(N)=N1"); | ||
| Assert.Equal(1, xqm1.getSubstructMatches(mol1).Count); | ||
| Assert.Equal(1, xqm2.getSubstructMatches(mol1).Count); | ||
| Assert.Equal(1, xqm3.getSubstructMatches(mol1).Count); | ||
| Assert.Equal(1, xqm4.getSubstructMatches(mol1).Count); | ||
| Assert.True(FingerprintsMatch(xqm1, mol1)); | ||
| Assert.True(FingerprintsMatch(xqm2, mol1)); | ||
| Assert.True(FingerprintsMatch(xqm3, mol1)); | ||
| Assert.True(FingerprintsMatch(xqm4, mol1)); | ||
|
|
||
| var mol2 = RWMol.MolFromSmiles("COCC1OC(=N)N1"); | ||
| Assert.Equal(1, xqm1.getSubstructMatches(mol2).Count); | ||
| Assert.Equal(1, xqm2.getSubstructMatches(mol2).Count); | ||
| Assert.Equal(0, xqm3.getSubstructMatches(mol2).Count); | ||
| Assert.Equal(0, xqm4.getSubstructMatches(mol2).Count); | ||
| Assert.True(FingerprintsMatch(xqm1, mol2)); | ||
| Assert.True(FingerprintsMatch(xqm2, mol2)); | ||
| Assert.False(FingerprintsMatch(xqm3, mol2)); | ||
| Assert.False(FingerprintsMatch(xqm4, mol2)); | ||
|
|
||
| var mol3 = RWMol.MolFromSmiles("COOCC1OC(N)=N1"); | ||
| Assert.Equal(1, xqm1.getSubstructMatches(mol3).Count); | ||
| Assert.Equal(0, xqm2.getSubstructMatches(mol3).Count); | ||
| Assert.Equal(1, xqm3.getSubstructMatches(mol3).Count); | ||
| Assert.Equal(0, xqm4.getSubstructMatches(mol3).Count); | ||
| Assert.True(FingerprintsMatch(xqm1, mol3)); | ||
| Assert.True(FingerprintsMatch(xqm3, mol3)); | ||
| } | ||
| } | ||
| } |